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ASINEX-ZINC00477282

 MMsINC code: MMs00136741
Type: Neutral
Formula: C12H11ClN4O2S
SMILES:   Clc1ccc(nc1)NC(=O)CSC=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C12H11ClN4O2S/c1-7-4-10(18)17-12(15-7)20-6-11(19)16-9-3-2-8(13)5-14-9/h2-5H,6H2,1H3,(H,14,16,19)(H,15,17,18)

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Potential Energy
Epot(MMFF94)=20.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.765 g/mol  logS: -3.80444  SlogP: 1.7963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00575369  Sterimol/B1: 1.969  Sterimol/B2: 2.46312  Sterimol/B3: 2.51079
  Sterimol/B4: 6.44768  Sterimol/L: 17.7018 
 
 Surface and Volume Properties
  Accessible surface: 530.577  Positive charged surface: 285.258  Negative charged surface: 245.319  Volume: 261.25
  Hydrophobic surface: 344.404  Hydrophilic surface: 186.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.