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IFLAB-ZINC04071926

 MMsINC code: MMs02012635
Type: Neutral
Formula: C15H16N2O2S2
SMILES:   s1c2c(CC(CC2)C)c(C(=O)N)c1NC(=O)c1sccc1
InChI:   InChI=1/C15H16N2O2S2/c1-8-4-5-10-9(7-8)12(13(16)18)15(21-10)17-14(19)11-3-2-6-20-11/h2-3,6,8H,4-5,7H2,1H3,(H2,16,18)(H,17,19)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.437 g/mol  logS: -4.9827  SlogP: 3.28554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272209  Sterimol/B1: 2.81199  Sterimol/B2: 3.32686  Sterimol/B3: 4.67235
  Sterimol/B4: 4.94036  Sterimol/L: 16.8152 
 
 Surface and Volume Properties
  Accessible surface: 534.509  Positive charged surface: 304.475  Negative charged surface: 230.034  Volume: 285
  Hydrophobic surface: 388.467  Hydrophilic surface: 146.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.