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ENAMINE-ZINC03515321

 MMsINC code: MMs01485743
Type: Neutral
Formula: C15H17N5O2S2
SMILES:   s1c(nnc1SCC(=O)NC(=O)NCC=C)NCc1ccccc1
InChI:   InChI=1/C15H17N5O2S2/c1-2-8-16-13(22)18-12(21)10-23-15-20-19-14(24-15)17-9-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H,17,19)(H2,16,18,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.466 g/mol  logS: -5.40792  SlogP: 2.5205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180679  Sterimol/B1: 2.32055  Sterimol/B2: 3.15721  Sterimol/B3: 4.07894
  Sterimol/B4: 5.68174  Sterimol/L: 24.0365 
 
 Surface and Volume Properties
  Accessible surface: 661.879  Positive charged surface: 365.5  Negative charged surface: 296.379  Volume: 324.25
  Hydrophobic surface: 388.679  Hydrophilic surface: 273.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.