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PUBCHEM-ZINC00329575

 MMsINC code: MMs02656212
Type: Neutral
Formula: C19H18N2O2S
SMILES:   S1CCN(C(=O)Nc2c3c(ccc2)cccc3)C1c1oc(cc1)C
InChI:   InChI=1/C19H18N2O2S/c1-13-9-10-17(23-13)18-21(11-12-24-18)19(22)20-16-8-4-6-14-5-2-3-7-15(14)16/h2-10,18H,11-12H2,1H3,(H,20,22)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=61.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -6.05439  SlogP: 5.11622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770908  Sterimol/B1: 2.42152  Sterimol/B2: 2.70116  Sterimol/B3: 5.53195
  Sterimol/B4: 8.27526  Sterimol/L: 15.2736 
 
 Surface and Volume Properties
  Accessible surface: 578.23  Positive charged surface: 333.302  Negative charged surface: 235.741  Volume: 321.125
  Hydrophobic surface: 511.744  Hydrophilic surface: 66.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.