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ENAMINE-ZINC05262528

 MMsINC code: MMs01603881
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NC(CCC)c1ccccc1)=O
InChI:   InChI=1/C20H20N2O3S/c1-2-6-16(14-7-4-3-5-8-14)22-19(23)12-25-20(24)15-9-10-17-18(11-15)26-13-21-17/h3-5,7-11,13,16H,2,6,12H2,1H3,(H,22,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=75.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -5.43639  SlogP: 4.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520774  Sterimol/B1: 2.12434  Sterimol/B2: 2.53195  Sterimol/B3: 4.90768
  Sterimol/B4: 7.95304  Sterimol/L: 20.4 
 
 Surface and Volume Properties
  Accessible surface: 657.604  Positive charged surface: 388.717  Negative charged surface: 268.888  Volume: 349
  Hydrophobic surface: 509.987  Hydrophilic surface: 147.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.