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CHEMDIV-ZINC00202994

 MMsINC code: MMs00838856
Type: Neutral
Formula: C13H13ClN4O3S
SMILES:   Clc1nnc(NS(=O)(=O)c2ccc(NC(=O)CC)cc2)cc1
InChI:   InChI=1/C13H13ClN4O3S/c1-2-13(19)15-9-3-5-10(6-4-9)22(20,21)18-12-8-7-11(14)16-17-12/h3-8H,2H2,1H3,(H,15,19)(H,17,18)

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Potential Energy
Epot(MMFF94)=46.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.791 g/mol  logS: -3.54943  SlogP: 2.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606887  Sterimol/B1: 2.96364  Sterimol/B2: 4.41204  Sterimol/B3: 5.38702
  Sterimol/B4: 5.85943  Sterimol/L: 16.1355 
 
 Surface and Volume Properties
  Accessible surface: 547.217  Positive charged surface: 264.22  Negative charged surface: 282.997  Volume: 279.625
  Hydrophobic surface: 364.529  Hydrophilic surface: 182.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.