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CHEMDIV-ZINC01784869

 MMsINC code: MMs00868253
Type: Neutral
Formula: C19H13ClN4O2S
SMILES:   Clc1ccccc1NC(=O)CN1N=Nc2sc(cc2C1=O)-c1ccccc1
InChI:   InChI=1/C19H13ClN4O2S/c20-14-8-4-5-9-15(14)21-17(25)11-24-19(26)13-10-16(27-18(13)22-23-24)12-6-2-1-3-7-12/h1-10H,11H2,(H,21,25)

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Potential Energy
Epot(MMFF94)=104.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.858 g/mol  logS: -6.84563  SlogP: 5.1617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618735  Sterimol/B1: 2.86614  Sterimol/B2: 4.38314  Sterimol/B3: 4.41211
  Sterimol/B4: 6.09676  Sterimol/L: 18.9563 
 
 Surface and Volume Properties
  Accessible surface: 634.203  Positive charged surface: 266.526  Negative charged surface: 367.677  Volume: 340.375
  Hydrophobic surface: 560.635  Hydrophilic surface: 73.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.