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CHEMDIV-ZINC06733206

 MMsINC code: MMs01004766
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc2-c3n(cnc3C(Oc2cc1)=O)CC
InChI:   InChI=1/C19H17N3O4S/c1-2-22-12-20-17-18(22)15-10-14(8-9-16(15)26-19(17)23)27(24,25)21-11-13-6-4-3-5-7-13/h3-10,12,21H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -5.2446  SlogP: 3.1139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12765  Sterimol/B1: 2.14702  Sterimol/B2: 4.37144  Sterimol/B3: 5.13167
  Sterimol/B4: 8.42893  Sterimol/L: 16.0541 
 
 Surface and Volume Properties
  Accessible surface: 601.503  Positive charged surface: 338.406  Negative charged surface: 263.097  Volume: 336.5
  Hydrophobic surface: 411.838  Hydrophilic surface: 189.665
 
 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.