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CHEMDIV-ZINC06748110

 MMsINC code: MMs01010431
Type: Neutral
Formula: C16H15ClN4OS2
SMILES:   Clc1cnc(SC(C)C)nc1C(=O)Nc1sc2cc(ccc2n1)C
InChI:   InChI=1/C16H15ClN4OS2/c1-8(2)23-15-18-7-10(17)13(20-15)14(22)21-16-19-11-5-4-9(3)6-12(11)24-16/h4-8H,1-3H3,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=62.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.908 g/mol  logS: -7.18327  SlogP: 4.80092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108464  Sterimol/B1: 2.91561  Sterimol/B2: 3.08113  Sterimol/B3: 3.24955
  Sterimol/B4: 6.76573  Sterimol/L: 19.988 
 
 Surface and Volume Properties
  Accessible surface: 621.599  Positive charged surface: 338.274  Negative charged surface: 283.325  Volume: 328.5
  Hydrophobic surface: 456.921  Hydrophilic surface: 164.678
 
 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.