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ASINEX-ZINC04161500

 MMsINC code: MMs00312725
Type: Neutral
Formula: C16H19N5O3S
SMILES:   S(CC(=O)Nc1noc(c1)C)c1nnc(n1CCCC)-c1occc1
InChI:   InChI=1/C16H19N5O3S/c1-3-4-7-21-15(12-6-5-8-23-12)18-19-16(21)25-10-14(22)17-13-9-11(2)24-20-13/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.426 g/mol  logS: -6.06527  SlogP: 3.63182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204646  Sterimol/B1: 2.12896  Sterimol/B2: 2.45905  Sterimol/B3: 3.86409
  Sterimol/B4: 9.27351  Sterimol/L: 19.6171 
 
 Surface and Volume Properties
  Accessible surface: 633.573  Positive charged surface: 367.036  Negative charged surface: 266.537  Volume: 328.625
  Hydrophobic surface: 457.727  Hydrophilic surface: 175.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.