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CHEMDIV-ZINC04920671

 MMsINC code: MMs00967634
Type: Neutral
Formula: C14H17ClN4O2S
SMILES:   Clc1cc(N2CCN(S(=O)(=O)c3nc[nH]c3)CC2)c(cc1)C
InChI:   InChI=1/C14H17ClN4O2S/c1-11-2-3-12(15)8-13(11)18-4-6-19(7-5-18)22(20,21)14-9-16-10-17-14/h2-3,8-10H,4-7H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=130.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.835 g/mol  logS: -2.97927  SlogP: 1.88242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888834  Sterimol/B1: 2.17436  Sterimol/B2: 3.55419  Sterimol/B3: 3.61582
  Sterimol/B4: 7.541  Sterimol/L: 15.8978 
 
 Surface and Volume Properties
  Accessible surface: 545.966  Positive charged surface: 325.118  Negative charged surface: 220.848  Volume: 293.125
  Hydrophobic surface: 418.081  Hydrophilic surface: 127.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.