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OTAVA-ZINC05486102

 MMsINC code: MMs02598483
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1c2N=CN(C(C(=O)Nc3ccccc3OC)C)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C22H19N3O3S/c1-14(20(26)24-17-10-6-7-11-18(17)28-2)25-13-23-21-16(22(25)27)12-19(29-21)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,24,26)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.71595  SlogP: 4.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408774  Sterimol/B1: 2.2958  Sterimol/B2: 3.83938  Sterimol/B3: 4.46168
  Sterimol/B4: 8.0603  Sterimol/L: 20.8237 
 
 Surface and Volume Properties
  Accessible surface: 670.231  Positive charged surface: 381.059  Negative charged surface: 289.172  Volume: 373
  Hydrophobic surface: 555.996  Hydrophilic surface: 114.235
 
 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.