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IBS-ZINC04954907

 MMsINC code: MMs01909084
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S1\C(\NC(=O)C1Cc1ccc(OC)cc1)=N\N=C\CCc1oc(cc1)C
InChI:   InChI=1/C19H21N3O3S/c1-13-5-8-16(25-13)4-3-11-20-22-19-21-18(23)17(26-19)12-14-6-9-15(24-2)10-7-14/h5-11,17H,3-4,12H2,1-2H3,(H,21,22,23)/b20-11+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -5.33711  SlogP: 3.34526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015427  Sterimol/B1: 2.48474  Sterimol/B2: 3.57941  Sterimol/B3: 4.04371
  Sterimol/B4: 5.9659  Sterimol/L: 23.1911 
 
 Surface and Volume Properties
  Accessible surface: 691.273  Positive charged surface: 439.106  Negative charged surface: 252.167  Volume: 351.625
  Hydrophobic surface: 524.467  Hydrophilic surface: 166.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.