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NCID-ZINC05536927

 MMsINC code: MMs02470646
Type: Neutral
Formula: C24H24N2O5S
SMILES:   SC=1N(C(=CC(C=1C#N)c1ccccc1)c1ccccc1)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C24H24N2O5S/c25-12-17-16(14-7-3-1-4-8-14)11-18(15-9-5-2-6-10-15)26(24(17)32)23-22(30)21(29)20(28)19(13-27)31-23/h1-11,16,19-23,27-30,32H,13H2/t16-,19+,20-,21-,22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=219.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -5.04527  SlogP: 1.59178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400236  Sterimol/B1: 2.65204  Sterimol/B2: 3.13273  Sterimol/B3: 7.4345
  Sterimol/B4: 8.14113  Sterimol/L: 13.7053 
 
 Surface and Volume Properties
  Accessible surface: 617.014  Positive charged surface: 371.005  Negative charged surface: 246.008  Volume: 406.625
  Hydrophobic surface: 386.497  Hydrophilic surface: 230.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.