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KEYORGANICS-ZINC04109888

 MMsINC code: MMs02124356
Type: Neutral
Formula: C17H15NO2S
SMILES:   S1CC(O)c2c(CN3C1c1c(cccc1)C3=O)cccc2
InChI:   InChI=1/C17H15NO2S/c19-15-10-21-17-14-8-4-3-7-13(14)16(20)18(17)9-11-5-1-2-6-12(11)15/h1-8,15,17,19H,9-10H2/t15-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.378 g/mol  logS: -4.10779  SlogP: 3.5788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195521  Sterimol/B1: 2.45219  Sterimol/B2: 3.13199  Sterimol/B3: 4.81711
  Sterimol/B4: 6.88849  Sterimol/L: 12.8451 
 
 Surface and Volume Properties
  Accessible surface: 485.234  Positive charged surface: 268.327  Negative charged surface: 216.906  Volume: 275.125
  Hydrophobic surface: 364.351  Hydrophilic surface: 120.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.