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ENAMINE-ZINC06087905

 MMsINC code: MMs01656111
Type: Neutral
Formula: C21H26N2O2S
SMILES:   S(C)c1ccc(cc1)\C=N\OC(C(=O)NC(CCc1ccccc1)C)C
InChI:   InChI=1/C21H26N2O2S/c1-16(9-10-18-7-5-4-6-8-18)23-21(24)17(2)25-22-15-19-11-13-20(26-3)14-12-19/h4-8,11-17H,9-10H2,1-3H3,(H,23,24)/b22-15+/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=77.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -5.49807  SlogP: 4.28497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387951  Sterimol/B1: 2.11957  Sterimol/B2: 2.31172  Sterimol/B3: 5.76147
  Sterimol/B4: 7.8045  Sterimol/L: 22.0827 
 
 Surface and Volume Properties
  Accessible surface: 715.672  Positive charged surface: 422.178  Negative charged surface: 293.494  Volume: 378.5
  Hydrophobic surface: 567.491  Hydrophilic surface: 148.181
 
 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.