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CHEMDIV-ZINC06749472

 MMsINC code: MMs01012181
Type: Neutral
Formula: C18H15ClN4O2S
SMILES:   Clc1ccc(cc1)CNC(=O)CN1N=Cn2c(cc3sc(cc23)C)C1=O
InChI:   InChI=1/C18H15ClN4O2S/c1-11-6-14-16(26-11)7-15-18(25)23(21-10-22(14)15)9-17(24)20-8-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=75.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.863 g/mol  logS: -5.01167  SlogP: 3.49462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254584  Sterimol/B1: 2.53539  Sterimol/B2: 3.07003  Sterimol/B3: 4.27024
  Sterimol/B4: 5.31021  Sterimol/L: 22.1508 
 
 Surface and Volume Properties
  Accessible surface: 637.848  Positive charged surface: 321.558  Negative charged surface: 316.29  Volume: 338.5
  Hydrophobic surface: 503.675  Hydrophilic surface: 134.173
 
 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.