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NCID-ZINC01742248

 MMsINC code: MMs02359708
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(Cc1ccccc1)C(C(NC(OCc1ccccc1)=O)C(=O)N)(C)C
InChI:   InChI=1/C20H24N2O3S/c1-20(2,26-14-16-11-7-4-8-12-16)17(18(21)23)22-19(24)25-13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H2,21,23)(H,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -5.30059  SlogP: 4.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048743  Sterimol/B1: 2.05409  Sterimol/B2: 4.61117  Sterimol/B3: 4.67443
  Sterimol/B4: 5.45481  Sterimol/L: 21.1296 
 
 Surface and Volume Properties
  Accessible surface: 666.284  Positive charged surface: 387.376  Negative charged surface: 278.908  Volume: 360.625
  Hydrophobic surface: 489.343  Hydrophilic surface: 176.941
 
 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.