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CHEMBLOCK-ZINC00036204

 MMsINC code: MMs00487338
Type: Neutral
Formula: C15H10ClN3O3S
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C15H10ClN3O3S/c16-12-5-4-8(19(21)22)6-10(12)14(20)18-15-11(7-17)9-2-1-3-13(9)23-15/h4-6H,1-3H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=112.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.782 g/mol  logS: -5.76892  SlogP: 3.92232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0095146  Sterimol/B1: 2.63137  Sterimol/B2: 2.86092  Sterimol/B3: 5.12731
  Sterimol/B4: 5.75487  Sterimol/L: 16.2205 
 
 Surface and Volume Properties
  Accessible surface: 543.424  Positive charged surface: 251.07  Negative charged surface: 292.354  Volume: 283.5
  Hydrophobic surface: 369.736  Hydrophilic surface: 173.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.