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ENAMINE-ZINC01144862

 MMsINC code: MMs01238576
Type: Neutral
Formula: C29H26N4O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1)c1ccc
cc1[N+](=O)[O-]
InChI:   InChI=1/C29H26N4O6S/c1-21(22-12-4-2-5-13-22)30-29(35)24-16-8-9-17-25(24)31-28(34)20-32(23-14-6-3-7-15-23)40(38,39)27-19-11-10-18-26(27)33(36)37/h2-19,21H,20H2,1H3,(H,30,35)(H,31,34)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.615 g/mol  logS: -8.1502  SlogP: 5.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144464  Sterimol/B1: 2.32167  Sterimol/B2: 4.18295  Sterimol/B3: 7.83493
  Sterimol/B4: 8.84447  Sterimol/L: 19.7164 
 
 Surface and Volume Properties
  Accessible surface: 826.987  Positive charged surface: 424.531  Negative charged surface: 402.456  Volume: 496.5
  Hydrophobic surface: 657.637  Hydrophilic surface: 169.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.