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NCID-ZINC05119214

 MMsINC code: MMs02442734
Type: Neutral
Formula: C29H25NO3S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(\N=C\c1ccccc1O)C(O)=O
InChI:   InChI=1/C29H25NO3S/c31-27-19-11-10-12-22(27)20-30-26(28(32)33)21-34-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-20,26,31H,21H2,(H,32,33)/b30-20+/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=188.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.589 g/mol  logS: -7.41523  SlogP: 6.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282929  Sterimol/B1: 2.49225  Sterimol/B2: 3.2319  Sterimol/B3: 8.05824
  Sterimol/B4: 11.1504  Sterimol/L: 16.5165 
 
 Surface and Volume Properties
  Accessible surface: 739.489  Positive charged surface: 432.451  Negative charged surface: 307.038  Volume: 453.375
  Hydrophobic surface: 611.963  Hydrophilic surface: 127.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02442735
NCID-ZINC05119214