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ASINEX-ZINC00305384

 MMsINC code: MMs00114898
Type: Neutral
Formula: C12H19N5OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nc(N)cc(n1)N
InChI:   InChI=1/C12H19N5OS/c13-9-6-10(14)17-12(16-9)19-7-11(18)15-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,15,18)(H4,13,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.55012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.384 g/mol  logS: -3.61887  SlogP: 1.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315223  Sterimol/B1: 3.11635  Sterimol/B2: 3.34061  Sterimol/B3: 4.02926
  Sterimol/B4: 4.3792  Sterimol/L: 17.4609 
 
 Surface and Volume Properties
  Accessible surface: 527.169  Positive charged surface: 382.481  Negative charged surface: 144.688  Volume: 263
  Hydrophobic surface: 272.28  Hydrophilic surface: 254.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.