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ENAMINE-ZINC05578257

 MMsINC code: MMs01625250
Type: Neutral
Formula: C19H15N3O3S
SMILES:   s1c2cc(NC(=O)c3cc(N4C(=O)CCC4=O)ccc3)ccc2nc1C
InChI:   InChI=1/C19H15N3O3S/c1-11-20-15-6-5-13(10-16(15)26-11)21-19(25)12-3-2-4-14(9-12)22-17(23)7-8-18(22)24/h2-6,9-10H,7-8H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.413 g/mol  logS: -4.42836  SlogP: 3.51042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243974  Sterimol/B1: 2.60145  Sterimol/B2: 3.39832  Sterimol/B3: 4.00388
  Sterimol/B4: 7.42364  Sterimol/L: 18.9587 
 
 Surface and Volume Properties
  Accessible surface: 609.314  Positive charged surface: 324.472  Negative charged surface: 284.842  Volume: 324.625
  Hydrophobic surface: 473.966  Hydrophilic surface: 135.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.