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CHEMDIV-ZINC06818442

 MMsINC code: MMs01041950
Type: Neutral
Formula: C13H15ClN4O3S2
SMILES:   Clc1ccc(N(S(=O)(=O)c2sc(nn2)NC(=O)C(C)C)C)cc1
InChI:   InChI=1/C13H15ClN4O3S2/c1-8(2)11(19)15-12-16-17-13(22-12)23(20,21)18(3)10-6-4-9(14)5-7-10/h4-8H,1-3H3,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=64.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.873 g/mol  logS: -5.00953  SlogP: 2.6111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614548  Sterimol/B1: 3.42302  Sterimol/B2: 4.42928  Sterimol/B3: 4.65728
  Sterimol/B4: 6.16535  Sterimol/L: 17.0585 
 
 Surface and Volume Properties
  Accessible surface: 586.905  Positive charged surface: 284.003  Negative charged surface: 302.902  Volume: 306.5
  Hydrophobic surface: 409.921  Hydrophilic surface: 176.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.