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ASINEX-ZINC00854238

 MMsINC code: MMs00194349
Type: Neutral
Formula: C14H21N7O2S
SMILES:   S(=O)(=O)(Nc1nc(nc(n1)NCC)NC(C)C)c1ccc(N)cc1
InChI:   InChI=1/C14H21N7O2S/c1-4-16-12-18-13(17-9(2)3)20-14(19-12)21-24(22,23)11-7-5-10(15)6-8-11/h5-9H,4,15H2,1-3H3,(H3,16,17,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.435 g/mol  logS: -4.21269  SlogP: 1.5067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105565  Sterimol/B1: 2.23709  Sterimol/B2: 4.20412  Sterimol/B3: 4.53068
  Sterimol/B4: 8.98831  Sterimol/L: 15.3553 
 
 Surface and Volume Properties
  Accessible surface: 577.316  Positive charged surface: 376.324  Negative charged surface: 200.992  Volume: 314
  Hydrophobic surface: 283.424  Hydrophilic surface: 293.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.