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ENAMINE-ZINC03383324

 MMsINC code: MMs01408470
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CCC(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O3S/c1-27-14-8-6-13(7-9-14)12-22-18(25)11-10-17-23-20(26)19-15-4-2-3-5-16(15)28-21(19)24-17/h6-9H,2-5,10-12H2,1H3,(H,22,25)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=45.1407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.99996  SlogP: 3.77184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242176  Sterimol/B1: 2.38261  Sterimol/B2: 2.83848  Sterimol/B3: 4.63348
  Sterimol/B4: 7.5807  Sterimol/L: 21.5138 
 
 Surface and Volume Properties
  Accessible surface: 690.64  Positive charged surface: 484.708  Negative charged surface: 205.932  Volume: 371
  Hydrophobic surface: 555.623  Hydrophilic surface: 135.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.