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OTAVA-ZINC04514000

 MMsINC code: MMs02584303
Type: Neutral
Formula: C15H10ClN3O2S
SMILES:   Clc1ccc(N2C(NC(=O)C(C#N)=C2S)c2occc2)cc1
InChI:   InChI=1/C15H10ClN3O2S/c16-9-3-5-10(6-4-9)19-13(12-2-1-7-21-12)18-14(20)11(8-17)15(19)22/h1-7,13,22H,(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=48.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.783 g/mol  logS: -5.77094  SlogP: 3.32848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215642  Sterimol/B1: 2.37632  Sterimol/B2: 4.16967  Sterimol/B3: 4.28387
  Sterimol/B4: 8.33671  Sterimol/L: 13.7497 
 
 Surface and Volume Properties
  Accessible surface: 516.26  Positive charged surface: 204.604  Negative charged surface: 311.656  Volume: 281.875
  Hydrophobic surface: 345.314  Hydrophilic surface: 170.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.