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COMGENEX-ZINC00325550

 MMsINC code: MMs01123222
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C1CC1)CC(C)C)C
InChI:   InChI=1/C14H21N3O2S/c1-9(2)7-17(13(19)11-4-5-11)8-12(18)16-14-15-6-10(3)20-14/h6,9,11H,4-5,7-8H2,1-3H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.47792  SlogP: 2.28462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944861  Sterimol/B1: 3.37769  Sterimol/B2: 3.70187  Sterimol/B3: 3.77902
  Sterimol/B4: 7.19877  Sterimol/L: 15.6309 
 
 Surface and Volume Properties
  Accessible surface: 552.855  Positive charged surface: 364.634  Negative charged surface: 188.221  Volume: 287.5
  Hydrophobic surface: 402.953  Hydrophilic surface: 149.902
 
 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.