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PUBCHEM-ZINC04231543

 MMsINC code: MMs03104986
Type: Neutral
Formula: C15H12ClN3O2S2
SMILES:   Clc1sc(cc1)C(=O)\N=C\1/Sc2cc(NC(=O)C)ccc2N/1C
InChI:   InChI=1/C15H12ClN3O2S2/c1-8(20)17-9-3-4-10-12(7-9)23-15(19(10)2)18-14(21)11-5-6-13(16)22-11/h3-7H,1-2H3,(H,17,20)/b18-15+

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Potential Energy
Epot(MMFF94)=85.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.865 g/mol  logS: -5.42312  SlogP: 4.0982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720738  Sterimol/B1: 3.94622  Sterimol/B2: 4.49875  Sterimol/B3: 4.65708
  Sterimol/B4: 4.94501  Sterimol/L: 16.9661 
 
 Surface and Volume Properties
  Accessible surface: 559.81  Positive charged surface: 242.213  Negative charged surface: 317.598  Volume: 302.875
  Hydrophobic surface: 408.113  Hydrophilic surface: 151.697
 
 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.