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NCID-ZINC05575061

 MMsINC code: MMs02477287
Type: Neutral
Formula: C23H27N3O6S
SMILES:   S(Cc1ccccc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CC(=O)N)C(OC)=O
InChI:   InChI=1/C23H27N3O6S/c1-31-22(29)19(15-33-14-17-10-6-3-7-11-17)25-21(28)18(12-20(24)27)26-23(30)32-13-16-8-4-2-5-9-16/h2-11,18-19H,12-15H2,1H3,(H2,24,27)(H,25,28)(H,26,30)/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=74.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.55 g/mol  logS: -5.10883  SlogP: 2.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759195  Sterimol/B1: 1.969  Sterimol/B2: 2.44184  Sterimol/B3: 6.17288
  Sterimol/B4: 12.7351  Sterimol/L: 20.2976 
 
 Surface and Volume Properties
  Accessible surface: 821.487  Positive charged surface: 532.439  Negative charged surface: 289.048  Volume: 437
  Hydrophobic surface: 608.245  Hydrophilic surface: 213.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.