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IBS-ZINC02087164

 MMsINC code: MMs01781823
Type: Neutral
Formula: C23H19N3O3S
SMILES:   S=C1N2C(Cc3c([nH]c4c3cccc4)C2c2cc3OCOc3cc2)C(=O)N1CC=C
InChI:   InChI=1/C23H19N3O3S/c1-2-9-25-22(27)17-11-15-14-5-3-4-6-16(14)24-20(15)21(26(17)23(25)30)13-7-8-18-19(10-13)29-12-28-18/h2-8,10,17,21,24H,1,9,11-12H2/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.489 g/mol  logS: -6.01422  SlogP: 3.62127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127941  Sterimol/B1: 3.84079  Sterimol/B2: 4.14187  Sterimol/B3: 4.82842
  Sterimol/B4: 9.74425  Sterimol/L: 16.6538 
 
 Surface and Volume Properties
  Accessible surface: 642.542  Positive charged surface: 367.521  Negative charged surface: 269.624  Volume: 376.5
  Hydrophobic surface: 429.181  Hydrophilic surface: 213.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.