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CHEMBRIDGE-ZINC01055308

 MMsINC code: MMs00654466
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(=O)NC2CC2)c1NC(=O)COc1ccccc1
InChI:   InChI=1/C23H22N2O3S/c1-15-7-9-16(10-8-15)19-14-29-23(21(19)22(27)24-17-11-12-17)25-20(26)13-28-18-5-3-2-4-6-18/h2-10,14,17H,11-13H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -6.99551  SlogP: 4.63322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031689  Sterimol/B1: 3.27015  Sterimol/B2: 3.81997  Sterimol/B3: 4.76166
  Sterimol/B4: 6.92588  Sterimol/L: 20.9151 
 
 Surface and Volume Properties
  Accessible surface: 717.842  Positive charged surface: 405.278  Negative charged surface: 312.564  Volume: 387.25
  Hydrophobic surface: 600.189  Hydrophilic surface: 117.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.