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ENAMINE-ZINC03477691

 MMsINC code: MMs01464306
Type: Neutral
Formula: C24H26N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CN1C(=O)C2(NC1=O)CCOc1c2cccc1)c1ccc
(cc1)C
InChI:   InChI=1/C24H26N4O6S/c1-17-6-8-18(9-7-17)35(32,33)27-13-11-26(12-14-27)21(29)16-28-22(30)24(25-23(28)31)10-15-34-20-5-3-2-4-19(20)24/h2-9H,10-16H2,1H3,(H,25,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.56 g/mol  logS: -4.60062  SlogP: 1.36922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647406  Sterimol/B1: 2.24267  Sterimol/B2: 4.24125  Sterimol/B3: 5.45984
  Sterimol/B4: 7.05149  Sterimol/L: 22.1758 
 
 Surface and Volume Properties
  Accessible surface: 750.469  Positive charged surface: 455.485  Negative charged surface: 294.984  Volume: 436.75
  Hydrophobic surface: 578.755  Hydrophilic surface: 171.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.