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CHEMDIV-ZINC01226894

 MMsINC code: MMs00864525
Type: Neutral
Formula: C13H14ClN5O4S
SMILES:   Clc1ccccc1S(=O)(=O)NC(=O)Nc1nc(nc(OCC)n1)C
InChI:   InChI=1/C13H14ClN5O4S/c1-3-23-13-16-8(2)15-11(18-13)17-12(20)19-24(21,22)10-7-5-4-6-9(10)14/h4-7H,3H2,1-2H3,(H2,15,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=-69.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.805 g/mol  logS: -4.84811  SlogP: 1.74252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146944  Sterimol/B1: 1.969  Sterimol/B2: 4.18853  Sterimol/B3: 4.64811
  Sterimol/B4: 9.15953  Sterimol/L: 13.9858 
 
 Surface and Volume Properties
  Accessible surface: 579.389  Positive charged surface: 325.696  Negative charged surface: 253.693  Volume: 300
  Hydrophobic surface: 369.175  Hydrophilic surface: 210.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.