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NCID-ZINC05924744

 MMsINC code: MMs02511936
Type: Neutral
Formula: C23H22N2O5S
SMILES:   S=C1NC(=O)C2(C(CC(=O)CC2c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)N1
InChI:   InChI=1/C23H22N2O5S/c1-29-16-7-3-13(4-8-16)18-11-15(26)12-19(14-5-9-17(30-2)10-6-14)23(18)20(27)24-22(31)25-21(23)28/h3-10,18-19H,11-12H2,1-2H3,(H2,24,25,27,28,31)/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=140.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -5.16476  SlogP: 2.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178438  Sterimol/B1: 2.39987  Sterimol/B2: 5.04905  Sterimol/B3: 5.24202
  Sterimol/B4: 7.8991  Sterimol/L: 16.4261 
 
 Surface and Volume Properties
  Accessible surface: 628.177  Positive charged surface: 389.478  Negative charged surface: 238.699  Volume: 383.125
  Hydrophobic surface: 428.25  Hydrophilic surface: 199.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.