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TOSLAB-ZINC04818012

 MMsINC code: MMs03949161
Type: Neutral
Formula: C19H17N3O3S
SMILES:   S(CC(=O)Nc1ccc2oc3c(c2c1OC)cccc3)c1nccn1C
InChI:   InChI=1/C19H17N3O3S/c1-22-10-9-20-19(22)26-11-16(23)21-13-7-8-15-17(18(13)24-2)12-5-3-4-6-14(12)25-15/h3-10H,11H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -6.84507  SlogP: 4.4181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202507  Sterimol/B1: 2.12616  Sterimol/B2: 3.87434  Sterimol/B3: 4.1049
  Sterimol/B4: 6.05432  Sterimol/L: 19.992 
 
 Surface and Volume Properties
  Accessible surface: 611.798  Positive charged surface: 412.141  Negative charged surface: 190.909  Volume: 336
  Hydrophobic surface: 491.774  Hydrophilic surface: 120.024
 
 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.