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ENAMINE-ZINC03286009

 MMsINC code: MMs01350582
Type: Neutral
Formula: C16H16N2O4S
SMILES:   S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1cc(OC)ccc1
InChI:   InChI=1/C16H16N2O4S/c1-3-23(19,20)13-7-8-15-14(10-13)18-16(22-15)17-11-5-4-6-12(9-11)21-2/h4-10H,3H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -4.75523  SlogP: 3.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309527  Sterimol/B1: 2.4465  Sterimol/B2: 4.53614  Sterimol/B3: 4.64806
  Sterimol/B4: 5.20263  Sterimol/L: 17.1736 
 
 Surface and Volume Properties
  Accessible surface: 567.25  Positive charged surface: 345.901  Negative charged surface: 221.349  Volume: 295.625
  Hydrophobic surface: 414.026  Hydrophilic surface: 153.224
 
 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.