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ENAMINE-ZINC03559673

 MMsINC code: MMs01508267
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NC1CCC(O)CC1
InChI:   InChI=1/C21H24N2O4S/c24-18-10-8-17(9-11-18)22-21(25)16-5-3-6-19(14-16)28(26,27)23-13-12-15-4-1-2-7-20(15)23/h1-7,14,17-18,24H,8-13H2,(H,22,25)/t17-,18+

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Potential Energy
Epot(MMFF94)=74.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.20568  SlogP: 2.47127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715506  Sterimol/B1: 2.48909  Sterimol/B2: 3.51512  Sterimol/B3: 4.80521
  Sterimol/B4: 8.4025  Sterimol/L: 17.1187 
 
 Surface and Volume Properties
  Accessible surface: 645.676  Positive charged surface: 394.125  Negative charged surface: 251.551  Volume: 369.75
  Hydrophobic surface: 513.95  Hydrophilic surface: 131.726
 
 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.