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ANALYTICONDISCOVERY-ZINC04260746

 MMsINC code: MMs00034751
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S(=O)(=O)(N1C2C(NC(=O)N(Cc3ccccc3)C2=O)CC1)c1ccccc1
InChI:   InChI=1/C19H19N3O4S/c23-18-17-16(20-19(24)21(18)13-14-7-3-1-4-8-14)11-12-22(17)27(25,26)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -3.8609  SlogP: 1.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140633  Sterimol/B1: 3.74257  Sterimol/B2: 4.2151  Sterimol/B3: 4.68148
  Sterimol/B4: 7.45358  Sterimol/L: 13.8706 
 
 Surface and Volume Properties
  Accessible surface: 571.704  Positive charged surface: 333.838  Negative charged surface: 237.865  Volume: 337.625
  Hydrophobic surface: 443.628  Hydrophilic surface: 128.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.