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COMGENEX-ZINC04574167

 MMsINC code: MMs01148672
Type: Neutral
Formula: C13H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)C)CCC
InChI:   InChI=1/C13H21N3O2S/c1-4-6-16(12(18)8-10(2)3)9-11(17)15-13-14-5-7-19-13/h5,7,10H,4,6,8-9H2,1-3H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.396 g/mol  logS: -2.89347  SlogP: 2.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884078  Sterimol/B1: 2.2206  Sterimol/B2: 2.78904  Sterimol/B3: 4.4733
  Sterimol/B4: 9.31034  Sterimol/L: 15.5093 
 
 Surface and Volume Properties
  Accessible surface: 538.467  Positive charged surface: 368.154  Negative charged surface: 170.313  Volume: 276.875
  Hydrophobic surface: 388.247  Hydrophilic surface: 150.22
 
 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.