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ENAMINE-ZINC03315018

 MMsINC code: MMs01366352
Type: Neutral
Formula: C17H12ClN5OS
SMILES:   Clc1ccc(-n2nnnc2SCC(=O)c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C17H12ClN5OS/c18-11-5-7-12(8-6-11)23-17(20-21-22-23)25-10-16(24)14-9-19-15-4-2-1-3-13(14)15/h1-9,19H,10H2

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Potential Energy
Epot(MMFF94)=92.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.836 g/mol  logS: -5.79991  SlogP: 3.772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111645  Sterimol/B1: 2.55515  Sterimol/B2: 2.98479  Sterimol/B3: 3.17569
  Sterimol/B4: 7.56995  Sterimol/L: 18.2472 
 
 Surface and Volume Properties
  Accessible surface: 597.751  Positive charged surface: 233.685  Negative charged surface: 323.316  Volume: 318.375
  Hydrophobic surface: 453.681  Hydrophilic surface: 144.07
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.