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COMGENEX-ZINC04572175

 MMsINC code: MMs01147496
Type: Neutral
Formula: C13H19N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCC)C1CC1)C
InChI:   InChI=1/C13H19N3O2S/c1-3-4-12(18)16(10-5-6-10)8-11(17)15-13-14-7-9(2)19-13/h7,10H,3-6,8H2,1-2H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -2.71504  SlogP: 2.18112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090594  Sterimol/B1: 2.44945  Sterimol/B2: 3.59324  Sterimol/B3: 4.39887
  Sterimol/B4: 7.72544  Sterimol/L: 16.2359 
 
 Surface and Volume Properties
  Accessible surface: 536.668  Positive charged surface: 358.969  Negative charged surface: 177.699  Volume: 272.75
  Hydrophobic surface: 390.606  Hydrophilic surface: 146.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.