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COMGENEX-ZINC04423321

 MMsINC code: MMs01138876
Type: Neutral
Formula: C14H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)(C)C)CCC
InChI:   InChI=1/C14H23N3O2S/c1-5-7-17(12(19)9-14(2,3)4)10-11(18)16-13-15-6-8-20-13/h6,8H,5,7,9-10H2,1-4H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -3.40869  SlogP: 2.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110478  Sterimol/B1: 2.21502  Sterimol/B2: 2.87815  Sterimol/B3: 4.3026
  Sterimol/B4: 9.33043  Sterimol/L: 15.4727 
 
 Surface and Volume Properties
  Accessible surface: 553.901  Positive charged surface: 376.885  Negative charged surface: 177.016  Volume: 292.25
  Hydrophobic surface: 397.49  Hydrophilic surface: 156.411
 
 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.