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ASINEX-ZINC00779046

 MMsINC code: MMs00158993
Type: Neutral
Formula: C19H12ClN3OS
SMILES:   Clc1ccc(cc1NC(=O)c1cccnc1)-c1sc2c(n1)cccc2
InChI:   InChI=1/C19H12ClN3OS/c20-14-8-7-12(19-23-15-5-1-2-6-17(15)25-19)10-16(14)22-18(24)13-4-3-9-21-11-13/h1-11H,(H,22,24)

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Potential Energy
Epot(MMFF94)=95.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.844 g/mol  logS: -6.20179  SlogP: 5.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00608547  Sterimol/B1: 2.53727  Sterimol/B2: 2.61409  Sterimol/B3: 4.02668
  Sterimol/B4: 7.16694  Sterimol/L: 18.3722 
 
 Surface and Volume Properties
  Accessible surface: 596.179  Positive charged surface: 305.429  Negative charged surface: 290.749  Volume: 322.25
  Hydrophobic surface: 526.517  Hydrophilic surface: 69.662
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.