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ENAMINE-ZINC03415963

 MMsINC code: MMs01428796
Type: Neutral
Formula: C17H16N4O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)c2ccc(NC(=O)CC)cc2)[nH]n1
InChI:   InChI=1/C17H16N4O2S2/c1-2-15(23)18-12-7-5-11(6-8-12)13(22)10-25-17-19-16(20-21-17)14-4-3-9-24-14/h3-9H,2,10H2,1H3,(H,18,23)(H,19,20,21)

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Potential Energy
Epot(MMFF94)=77.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.473 g/mol  logS: -6.4252  SlogP: 3.8567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00965447  Sterimol/B1: 2.55578  Sterimol/B2: 3.25264  Sterimol/B3: 3.36114
  Sterimol/B4: 8.84899  Sterimol/L: 17.7697 
 
 Surface and Volume Properties
  Accessible surface: 649.415  Positive charged surface: 354.803  Negative charged surface: 294.612  Volume: 331.625
  Hydrophobic surface: 429.962  Hydrophilic surface: 219.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.