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ENAMINE-ZINC06654955

 MMsINC code: MMs01694519
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1cccc1\C=C/1\CCCc2c\1nc1c(cccc1)c2C(OCC(=O)NCC)=O
InChI:   InChI=1/C23H22N2O3S/c1-2-24-20(26)14-28-23(27)21-17-9-3-4-11-19(17)25-22-15(7-5-10-18(21)22)13-16-8-6-12-29-16/h3-4,6,8-9,11-13H,2,5,7,10,14H2,1H3,(H,24,26)/b15-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.6524  SlogP: 4.46607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457084  Sterimol/B1: 2.93192  Sterimol/B2: 4.6066  Sterimol/B3: 5.83414
  Sterimol/B4: 6.29964  Sterimol/L: 19.3821 
 
 Surface and Volume Properties
  Accessible surface: 677.362  Positive charged surface: 413.793  Negative charged surface: 257.879  Volume: 382.875
  Hydrophobic surface: 560.138  Hydrophilic surface: 117.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.