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ASINEX-ZINC00418004

 MMsINC code: MMs00132259
Type: Neutral
Formula: C12H19N5OS
SMILES:   S(CC(=O)N1CCC(CC1)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C12H19N5OS/c1-8-2-4-17(5-3-8)11(18)7-19-12-15-9(13)6-10(14)16-12/h6,8H,2-5,7H2,1H3,(H4,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.21534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.384 g/mol  logS: -3.31111  SlogP: 0.9916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346045  Sterimol/B1: 2.52034  Sterimol/B2: 3.30301  Sterimol/B3: 4.21867
  Sterimol/B4: 5.76644  Sterimol/L: 16.6082 
 
 Surface and Volume Properties
  Accessible surface: 522.351  Positive charged surface: 377.048  Negative charged surface: 145.303  Volume: 263
  Hydrophobic surface: 254.945  Hydrophilic surface: 267.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.