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PUBCHEM-ZINC03016054

 MMsINC code: MMs02980061
Type: Neutral
Formula: C19H23N3O5S2
SMILES:   s1cccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H23N3O5S2/c1-14-5-7-16(8-6-14)29(25,26)22-9-3-10-27-17(22)13-21-19(24)18(23)20-12-15-4-2-11-28-15/h2,4-8,11,17H,3,9-10,12-13H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.541 g/mol  logS: -4.06605  SlogP: 1.49262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731121  Sterimol/B1: 2.50029  Sterimol/B2: 3.73338  Sterimol/B3: 3.89506
  Sterimol/B4: 10.5533  Sterimol/L: 19.1215 
 
 Surface and Volume Properties
  Accessible surface: 692.321  Positive charged surface: 412.539  Negative charged surface: 279.782  Volume: 381.75
  Hydrophobic surface: 570.996  Hydrophilic surface: 121.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.