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ASINEX-ZINC01060597

 MMsINC code: MMs00228303
Type: Neutral
Formula: C14H18N4O3S2
SMILES:   S(C(CC)C(=O)Nc1ccc(S(=O)(=O)N)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,(H,17,19)(H2,15,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=36.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.455 g/mol  logS: -4.25827  SlogP: 1.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992017  Sterimol/B1: 2.55112  Sterimol/B2: 3.7558  Sterimol/B3: 3.86738
  Sterimol/B4: 9.16247  Sterimol/L: 15.9016 
 
 Surface and Volume Properties
  Accessible surface: 592.304  Positive charged surface: 378.788  Negative charged surface: 213.516  Volume: 308.75
  Hydrophobic surface: 362.818  Hydrophilic surface: 229.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00228304
ASINEX-ZINC01060597