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OTAVA-ZINC05483609

 MMsINC code: MMs02597703
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1ccc(NC(=O)C(N2C=Nc3sc(cc3C2=O)CC)C)cc1
InChI:   InChI=1/C17H16ClN3O2S/c1-3-13-8-14-16(24-13)19-9-21(17(14)23)10(2)15(22)20-12-6-4-11(18)5-7-12/h4-10H,3H2,1-2H3,(H,20,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -5.51984  SlogP: 4.10667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408138  Sterimol/B1: 3.41432  Sterimol/B2: 4.22975  Sterimol/B3: 4.75983
  Sterimol/B4: 5.16547  Sterimol/L: 19.3307 
 
 Surface and Volume Properties
  Accessible surface: 596.565  Positive charged surface: 304.706  Negative charged surface: 291.86  Volume: 322.75
  Hydrophobic surface: 462.704  Hydrophilic surface: 133.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.