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ENAMINE-ZINC05017247

 MMsINC code: MMs01575116
Type: Neutral
Formula: C15H18N4O3S2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCC(CC2)C(OC)=O)[nH]n1
InChI:   InChI=1/C15H18N4O3S2/c1-22-14(21)10-4-6-19(7-5-10)12(20)9-24-15-16-13(17-18-15)11-3-2-8-23-11/h2-3,8,10H,4-7,9H2,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.466 g/mol  logS: -4.69834  SlogP: 2.0369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339035  Sterimol/B1: 2.54799  Sterimol/B2: 2.70133  Sterimol/B3: 4.29719
  Sterimol/B4: 8.39101  Sterimol/L: 17.6947 
 
 Surface and Volume Properties
  Accessible surface: 624.816  Positive charged surface: 401.478  Negative charged surface: 223.337  Volume: 321.75
  Hydrophobic surface: 436.527  Hydrophilic surface: 188.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.