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PUBCHEM-ZINC00064696

 MMsINC code: MMs02631179
Type: Neutral
Formula: C15H16N2O2S2
SMILES:   s1c2c(CCC2)c(C(=O)N(C)C)c1NC(=O)c1sccc1
InChI:   InChI=1/C15H16N2O2S2/c1-17(2)15(19)12-9-5-3-6-10(9)21-14(12)16-13(18)11-7-4-8-20-11/h4,7-8H,3,5-6H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.437 g/mol  logS: -3.74028  SlogP: 3.25234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617756  Sterimol/B1: 2.09044  Sterimol/B2: 3.52312  Sterimol/B3: 3.80745
  Sterimol/B4: 8.5059  Sterimol/L: 15.4269 
 
 Surface and Volume Properties
  Accessible surface: 537.046  Positive charged surface: 334.253  Negative charged surface: 202.793  Volume: 288.625
  Hydrophobic surface: 479.753  Hydrophilic surface: 57.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.