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COMGENEX-ZINC05096620

 MMsINC code: MMs01174551
Type: Neutral
Formula: C12H19N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C)CCCOCC
InChI:   InChI=1/C12H19N3O3S/c1-3-18-7-4-6-15(10(2)16)9-11(17)14-12-13-5-8-19-12/h5,8H,3-4,6-7,9H2,1-2H3,(H,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.368 g/mol  logS: -1.8039  SlogP: 1.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556451  Sterimol/B1: 2.61446  Sterimol/B2: 3.06546  Sterimol/B3: 4.09538
  Sterimol/B4: 6.6345  Sterimol/L: 17.7907 
 
 Surface and Volume Properties
  Accessible surface: 553.777  Positive charged surface: 383.841  Negative charged surface: 169.936  Volume: 271.75
  Hydrophobic surface: 421.582  Hydrophilic surface: 132.195
 
 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.