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COMGENEX-ZINC04754274

 MMsINC code: MMs01158026
Type: Tautomer
Formula: C21H22N2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)c1ncc(n1Cc1cc(ccc1)C)CO
InChI:   InChI=1/C21H22N2O3S/c1-15-4-3-5-17(10-15)12-23-19(13-24)11-22-21(23)27-14-16-6-8-18(9-7-16)20(25)26-2/h3-11,24H,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.82164  SlogP: 4.61022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418989  Sterimol/B1: 3.12416  Sterimol/B2: 3.29284  Sterimol/B3: 3.9831
  Sterimol/B4: 7.82428  Sterimol/L: 19.2222 
 
 Surface and Volume Properties
  Accessible surface: 670.754  Positive charged surface: 454.04  Negative charged surface: 216.714  Volume: 369.5
  Hydrophobic surface: 526.315  Hydrophilic surface: 144.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01158025
COMGENEX-ZINC04754274