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PUBCHEM-ZINC03653217

 MMsINC code: MMs03034746
Type: Neutral
Formula: C15H13N3O2S
SMILES:   s1nc(OC)c2cc(NC(=O)Nc3ccccc3)ccc12
InChI:   InChI=1/C15H13N3O2S/c1-20-14-12-9-11(7-8-13(12)21-18-14)17-15(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -4.16182  SlogP: 3.9489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351286  Sterimol/B1: 2.53907  Sterimol/B2: 2.72339  Sterimol/B3: 3.68772
  Sterimol/B4: 6.20193  Sterimol/L: 17.2569 
 
 Surface and Volume Properties
  Accessible surface: 528.435  Positive charged surface: 363.002  Negative charged surface: 160.033  Volume: 268.125
  Hydrophobic surface: 440.086  Hydrophilic surface: 88.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.