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ENAMINE-ZINC06604472

 MMsINC code: MMs01684486
Type: Neutral
Formula: C18H19NO6S
SMILES:   S(=O)(=O)(Nc1cc2OCCCOc2cc1)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C18H19NO6S/c1-11-8-13(18(20)21)9-17(12(11)2)26(22,23)19-14-4-5-15-16(10-14)25-7-3-6-24-15/h4-5,8-10,19H,3,6-7H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=87.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.417 g/mol  logS: -4.10188  SlogP: 2.96374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214326  Sterimol/B1: 2.19878  Sterimol/B2: 3.00458  Sterimol/B3: 7.22901
  Sterimol/B4: 7.38146  Sterimol/L: 14.0466 
 
 Surface and Volume Properties
  Accessible surface: 584.089  Positive charged surface: 358.586  Negative charged surface: 225.502  Volume: 327.5
  Hydrophobic surface: 393.593  Hydrophilic surface: 190.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01684487
ENAMINE-ZINC06604472