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CHEMDIV-ZINC06797859

 MMsINC code: MMs01026364
Type: Neutral
Formula: C15H17NO4S
SMILES:   s1c(CNc2cc(OC)ccc2OC)c(cc1C(O)=O)C
InChI:   InChI=1/C15H17NO4S/c1-9-6-13(15(17)18)21-14(9)8-16-11-7-10(19-2)4-5-12(11)20-3/h4-7,16H,8H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=76.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -3.13946  SlogP: 3.65042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947197  Sterimol/B1: 2.12272  Sterimol/B2: 3.7313  Sterimol/B3: 6.41736
  Sterimol/B4: 7.04811  Sterimol/L: 16.131 
 
 Surface and Volume Properties
  Accessible surface: 555.863  Positive charged surface: 364.004  Negative charged surface: 191.859  Volume: 282.25
  Hydrophobic surface: 426.566  Hydrophilic surface: 129.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01026365
CHEMDIV-ZINC06797859