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OTAVA-ZINC05483617

 MMsINC code: MMs02597708
Type: Neutral
Formula: C16H14ClN3O2S
SMILES:   Clc1ccc(NC(=O)C(N2C=Nc3sc(cc3C2=O)C)C)cc1
InChI:   InChI=1/C16H14ClN3O2S/c1-9-7-13-15(23-9)18-8-20(16(13)22)10(2)14(21)19-12-5-3-11(17)4-6-12/h3-8,10H,1-2H3,(H,19,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=64.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.826 g/mol  logS: -5.31807  SlogP: 3.85272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495604  Sterimol/B1: 3.29906  Sterimol/B2: 3.5943  Sterimol/B3: 4.22272
  Sterimol/B4: 6.13908  Sterimol/L: 18.1792 
 
 Surface and Volume Properties
  Accessible surface: 567.133  Positive charged surface: 268.382  Negative charged surface: 298.751  Volume: 299.625
  Hydrophobic surface: 453.715  Hydrophilic surface: 113.418
 
 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.