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ENAMINE-ZINC02662956

 MMsINC code: MMs01283455
Type: Neutral
Formula: C19H19NO8S
SMILES:   S(=O)(=O)(CCC(OCc1cc([N+](=O)[O-])cc2c1OCOC2)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H19NO8S/c1-13-2-4-17(5-3-13)29(24,25)7-6-18(21)27-11-15-9-16(20(22)23)8-14-10-26-12-28-19(14)15/h2-5,8-9H,6-7,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=72.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.426 g/mol  logS: -4.86863  SlogP: 3.20972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248022  Sterimol/B1: 3.58474  Sterimol/B2: 3.69198  Sterimol/B3: 4.1508
  Sterimol/B4: 7.27403  Sterimol/L: 20.7138 
 
 Surface and Volume Properties
  Accessible surface: 681.646  Positive charged surface: 373.242  Negative charged surface: 308.403  Volume: 356.75
  Hydrophobic surface: 449.279  Hydrophilic surface: 232.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.