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ENAMINE-ZINC03450330

 MMsINC code: MMs01450037
Type: Neutral
Formula: C24H26N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O)c1cc2c(
cc1)cccc2
InChI:   InChI=1/C24H26N4O6S/c29-21(16-27-22(30)23(31)28(24(27)32)19-7-3-4-8-19)25-11-13-26(14-12-25)35(33,34)20-10-9-17-5-1-2-6-18(17)15-20/h1-2,5-6,9-10,15,19H,3-4,7-8,11-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.56 g/mol  logS: -5.07293  SlogP: 1.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615859  Sterimol/B1: 2.34892  Sterimol/B2: 4.08005  Sterimol/B3: 4.35371
  Sterimol/B4: 8.38852  Sterimol/L: 20.7235 
 
 Surface and Volume Properties
  Accessible surface: 752.133  Positive charged surface: 442.272  Negative charged surface: 298.79  Volume: 437.625
  Hydrophobic surface: 568.809  Hydrophilic surface: 183.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.