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IBS-ZINC05186810

 MMsINC code: MMs01928439
Type: Neutral
Formula: C21H18N2O2S
SMILES:   s1cccc1C1Oc2c(C3N1N=C(C3)c1cc(OC)ccc1)cccc2
InChI:   InChI=1/C21H18N2O2S/c1-24-15-7-4-6-14(12-15)17-13-18-16-8-2-3-9-19(16)25-21(23(18)22-17)20-10-5-11-26-20/h2-12,18,21H,13H2,1H3/t18-,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.453 g/mol  logS: -5.06099  SlogP: 5.19  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555129  Sterimol/B1: 2.83128  Sterimol/B2: 4.25381  Sterimol/B3: 6.11436
  Sterimol/B4: 6.91267  Sterimol/L: 15.9212 
 
 Surface and Volume Properties
  Accessible surface: 607.011  Positive charged surface: 369.717  Negative charged surface: 237.294  Volume: 342.5
  Hydrophobic surface: 574.876  Hydrophilic surface: 32.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.