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CHEMDIV-ZINC06887433

MMsINC code: MMs01053848

Type: Neutral
Formula: C18H19N3O2S
SMILES:   S(=O)(=O)(Nc1c(cccc1C)CC)c1ccc(-n2nccc2)cc1
InChI:   InChI=1/C18H19N3O2S/c1-3-15-7-4-6-14(2)18(15)20-24(22,23)17-10-8-16(9-11-17)21-13-5-12-19-21/h4-13,20H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -4.03679  SlogP: 3.54389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199411  Sterimol/B1: 2.62837  Sterimol/B2: 4.68098  Sterimol/B3: 5.84117
  Sterimol/B4: 5.93193  Sterimol/L: 15.0414 
 
 Surface and Volume Properties
  Accessible surface: 532.533  Positive charged surface: 308.87  Negative charged surface: 223.663  Volume: 314.875
  Hydrophobic surface: 430.96  Hydrophilic surface: 101.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.