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CHEMDIV-ZINC02927687

 MMsINC code: MMs00892704
Type: Neutral
Formula: C15H12ClN3O2S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3sc(cc3C2=O)C)ccc1
InChI:   InChI=1/C15H12ClN3O2S/c1-9-5-12-14(22-9)17-8-19(15(12)21)7-13(20)18-11-4-2-3-10(16)6-11/h2-6,8H,7H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=54.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.799 g/mol  logS: -4.99086  SlogP: 3.46422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475475  Sterimol/B1: 3.27151  Sterimol/B2: 3.48705  Sterimol/B3: 4.00428
  Sterimol/B4: 5.72741  Sterimol/L: 18.3161 
 
 Surface and Volume Properties
  Accessible surface: 551.48  Positive charged surface: 269.503  Negative charged surface: 281.977  Volume: 285.375
  Hydrophobic surface: 437.186  Hydrophilic surface: 114.294
 
 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.