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NCID-ZINC06004560

 MMsINC code: MMs02515439
Type: Neutral
Formula: C24H22N2O5S
SMILES:   S=C1N(C(=CC(=C1C#N)c1ccccc1)c1ccccc1)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C24H22N2O5S/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/h1-11,19-23,27-30H,13H2/t19-,20+,21+,22-,23+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=823.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.515 g/mol  logS: -5.64945  SlogP: 1.44778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213335  Sterimol/B1: 3.99295  Sterimol/B2: 5.10286  Sterimol/B3: 6.17215
  Sterimol/B4: 6.2899  Sterimol/L: 14.8942 
 
 Surface and Volume Properties
  Accessible surface: 639.129  Positive charged surface: 402.122  Negative charged surface: 237.007  Volume: 397
  Hydrophobic surface: 428.892  Hydrophilic surface: 210.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.