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IBS-ZINC04904022

 MMsINC code: MMs01907063
Type: Neutral
Formula: C22H19N3O2S
SMILES:   S1\C(\NC(=O)C1Cc1ccccc1)=N\N=C\c1oc(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H19N3O2S/c1-15-7-9-17(10-8-15)19-12-11-18(27-19)14-23-25-22-24-21(26)20(28-22)13-16-5-3-2-4-6-16/h2-12,14,20H,13H2,1H3,(H,24,25,26)/b23-14+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -7.89905  SlogP: 4.41919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0097736  Sterimol/B1: 2.35353  Sterimol/B2: 2.77427  Sterimol/B3: 3.23687
  Sterimol/B4: 8.78892  Sterimol/L: 21.8993 
 
 Surface and Volume Properties
  Accessible surface: 694.45  Positive charged surface: 382.835  Negative charged surface: 311.615  Volume: 370.875
  Hydrophobic surface: 544.751  Hydrophilic surface: 149.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.