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PUBCHEM-ZINC06303047

 MMsINC code: MMs03668212
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c2c(nc1C(N1CCCCC1C(O)=O)c1ccccc1C)cccc2
InChI:   InChI=1/C21H22N2O2S/c1-14-8-2-3-9-15(14)19(23-13-7-6-11-17(23)21(24)25)20-22-16-10-4-5-12-18(16)26-20/h2-5,8-10,12,17,19H,6-7,11,13H2,1H3,(H,24,25)/t17-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=132.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -4.76507  SlogP: 4.72872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.382079  Sterimol/B1: 3.62672  Sterimol/B2: 3.87006  Sterimol/B3: 6.05666
  Sterimol/B4: 8.46744  Sterimol/L: 12.7022 
 
 Surface and Volume Properties
  Accessible surface: 594.05  Positive charged surface: 349.755  Negative charged surface: 244.295  Volume: 348.25
  Hydrophobic surface: 508.302  Hydrophilic surface: 85.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.