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CHEMDIV-ZINC07005254

 MMsINC code: MMs01070698
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(=O)(=O)(NC1CC1)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C15H18N2O4S/c1-9-10(2)16-21-15(9)11-4-7-13(20-3)14(8-11)22(18,19)17-12-5-6-12/h4,7-8,12,17H,5-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.34101  SlogP: 2.40774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807443  Sterimol/B1: 4.13407  Sterimol/B2: 4.31354  Sterimol/B3: 4.36822
  Sterimol/B4: 6.2239  Sterimol/L: 15.1609 
 
 Surface and Volume Properties
  Accessible surface: 554.573  Positive charged surface: 335.223  Negative charged surface: 219.35  Volume: 292.75
  Hydrophobic surface: 408.442  Hydrophilic surface: 146.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.