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CHEMBRIDGE-ZINC01940285

 MMsINC code: MMs00700214
Type: Neutral
Formula: C24H23NO3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C24H23NO3S/c1-15-8-13-19-20(14-15)29-23(21(19)24(27)28-2)25-22(26)18-11-9-17(10-12-18)16-6-4-3-5-7-16/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,25,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=116.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -7.73202  SlogP: 5.57874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00993337  Sterimol/B1: 2.78378  Sterimol/B2: 3.04643  Sterimol/B3: 3.10116
  Sterimol/B4: 8.00567  Sterimol/L: 21.6073 
 
 Surface and Volume Properties
  Accessible surface: 691.077  Positive charged surface: 407.594  Negative charged surface: 272.67  Volume: 389.75
  Hydrophobic surface: 604  Hydrophilic surface: 87.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.