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IBS-ZINC01886232

 MMsINC code: MMs01779806
Type: Neutral
Formula: C14H19ClN6O3S
SMILES:   Clc1ccc(S(=O)(=O)NCCNc2nc(nc(OC)n2)N(C)C)cc1
InChI:   InChI=1/C14H19ClN6O3S/c1-21(2)13-18-12(19-14(20-13)24-3)16-8-9-17-25(22,23)11-6-4-10(15)5-7-11/h4-7,17H,8-9H2,1-3H3,(H,16,18,19,20)

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Potential Energy
Epot(MMFF94)=-33.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.864 g/mol  logS: -4.39628  SlogP: 0.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483163  Sterimol/B1: 2.0582  Sterimol/B2: 4.2272  Sterimol/B3: 4.37783
  Sterimol/B4: 9.36567  Sterimol/L: 17.6313 
 
 Surface and Volume Properties
  Accessible surface: 650.938  Positive charged surface: 436.09  Negative charged surface: 214.849  Volume: 332.875
  Hydrophobic surface: 482.734  Hydrophilic surface: 168.204
 
 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.