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ENAMINE-ZINC01290732

 MMsINC code: MMs01239584
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1c2N=CN(Cc3c(noc3C)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C18H15N3O2S/c1-11-15(12(2)23-20-11)9-21-10-19-17-14(18(21)22)8-16(24-17)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -5.38296  SlogP: 4.60214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385649  Sterimol/B1: 2.11419  Sterimol/B2: 3.40834  Sterimol/B3: 3.59819
  Sterimol/B4: 7.40771  Sterimol/L: 16.7988 
 
 Surface and Volume Properties
  Accessible surface: 546.448  Positive charged surface: 270.31  Negative charged surface: 276.139  Volume: 307.875
  Hydrophobic surface: 457.191  Hydrophilic surface: 89.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.