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ASINEX-ZINC01060597

 MMsINC code: MMs00228304
Type: Ionized
Formula: C14H17N4O3S2-
SMILES:   S(C(CC)C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nccn1C
InChI:   InChI=1/C14H18N4O3S2/c1-3-12(22-14-16-8-9-18(14)2)13(19)17-10-4-6-11(7-5-10)23(15,20)21/h4-9,12H,3H2,1-2H3,(H3,15,17,19,20,21)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=31.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.447 g/mol  logS: -4.28266  SlogP: 2.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803403  Sterimol/B1: 2.48242  Sterimol/B2: 2.89842  Sterimol/B3: 4.50346
  Sterimol/B4: 8.78178  Sterimol/L: 15.2456 
 
 Surface and Volume Properties
  Accessible surface: 569.873  Positive charged surface: 320.15  Negative charged surface: 249.723  Volume: 307.75
  Hydrophobic surface: 363.024  Hydrophilic surface: 206.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00228303
ASINEX-ZINC01060597