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CHEMBRIDGE-ZINC02739191

 MMsINC code: MMs00714536
Type: Neutral
Formula: C24H25NO3S
SMILES:   S(C(C(=O)NCCc1cc(OC)c(OC)cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H25NO3S/c1-27-21-14-13-18(17-22(21)28-2)15-16-25-24(26)23(19-9-5-3-6-10-19)29-20-11-7-4-8-12-20/h3-14,17,23H,15-16H2,1-2H3,(H,25,26)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -6.27688  SlogP: 4.99157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046994  Sterimol/B1: 3.15089  Sterimol/B2: 4.46345  Sterimol/B3: 4.50475
  Sterimol/B4: 7.28111  Sterimol/L: 20.7142 
 
 Surface and Volume Properties
  Accessible surface: 719.011  Positive charged surface: 472.534  Negative charged surface: 246.476  Volume: 402
  Hydrophobic surface: 639.196  Hydrophilic surface: 79.815
 
 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.