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ENAMINE-ZINC05864997

 MMsINC code: MMs01643549
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1
InChI:   InChI=1/C19H19N3O3S2/c23-19(14-7-8-17-18(11-14)26-13-20-17)21-15-5-4-6-16(12-15)27(24,25)22-9-2-1-3-10-22/h4-8,11-13H,1-3,9-10H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -4.70769  SlogP: 3.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560971  Sterimol/B1: 2.45909  Sterimol/B2: 3.96841  Sterimol/B3: 4.47841
  Sterimol/B4: 8.1619  Sterimol/L: 19.3565 
 
 Surface and Volume Properties
  Accessible surface: 635.015  Positive charged surface: 370.237  Negative charged surface: 264.778  Volume: 350.125
  Hydrophobic surface: 488.856  Hydrophilic surface: 146.159
 
 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.