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CHEMBRIDGE-ZINC01127129

 MMsINC code: MMs00666054
Type: Neutral
Formula: C24H19IN2O3S
SMILES:   Ic1c(ccc(OC)c1O)C1NC(=S)NC(=C1C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H19IN2O3S/c1-30-17-13-12-16(19(25)23(17)29)21-18(22(28)15-10-6-3-7-11-15)20(26-24(31)27-21)14-8-4-2-5-9-14/h2-13,21,29H,1H3,(H2,26,27,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.397 g/mol  logS: -7.86577  SlogP: 4.9139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211148  Sterimol/B1: 3.866  Sterimol/B2: 6.03915  Sterimol/B3: 6.43364
  Sterimol/B4: 6.71883  Sterimol/L: 15.5849 
 
 Surface and Volume Properties
  Accessible surface: 666.252  Positive charged surface: 364.748  Negative charged surface: 301.504  Volume: 416.75
  Hydrophobic surface: 498.542  Hydrophilic surface: 167.71
 
 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: no related molecules available.