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CHEMBRIDGE-ZINC01117589

 MMsINC code: MMs00663712
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S=C(NC1CCN(CC1)Cc1ccccc1)Nc1cc2OC(=O)C=C(c2cc1)C
InChI:   InChI=1/C23H25N3O2S/c1-16-13-22(27)28-21-14-19(7-8-20(16)21)25-23(29)24-18-9-11-26(12-10-18)15-17-5-3-2-4-6-17/h2-8,13-14,18H,9-12,15H2,1H3,(H2,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.57952  SlogP: 4.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627941  Sterimol/B1: 3.43001  Sterimol/B2: 3.84478  Sterimol/B3: 5.73377
  Sterimol/B4: 6.46851  Sterimol/L: 20.3685 
 
 Surface and Volume Properties
  Accessible surface: 689.834  Positive charged surface: 428.895  Negative charged surface: 260.939  Volume: 391.5
  Hydrophobic surface: 534.319  Hydrophilic surface: 155.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00663713
CHEMBRIDGE-ZINC01117589