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CHEMDIV-ZINC06817595

 MMsINC code: MMs01041107
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S1Cc2c(n(nc2C(=O)NCc2ccccc2OC)C)-c2c1cccc2
InChI:   InChI=1/C20H19N3O2S/c1-23-19-14-8-4-6-10-17(14)26-12-15(19)18(22-23)20(24)21-11-13-7-3-5-9-16(13)25-2/h3-10H,11-12H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=100.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -5.37124  SlogP: 4.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850861  Sterimol/B1: 2.10524  Sterimol/B2: 4.18155  Sterimol/B3: 5.47878
  Sterimol/B4: 7.17561  Sterimol/L: 18.318 
 
 Surface and Volume Properties
  Accessible surface: 622.888  Positive charged surface: 407.089  Negative charged surface: 215.799  Volume: 341.375
  Hydrophobic surface: 503.073  Hydrophilic surface: 119.815
 
 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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Ions/Tautomers related molecules: no related molecules available.