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IFLAB-ZINC02457761

 MMsINC code: MMs01990822
Type: Neutral
Formula: C15H18N2O7S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CC(O)=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C15H18N2O7S/c18-14(10-15(19)20)16-3-5-17(6-4-16)25(21,22)11-1-2-12-13(9-11)24-8-7-23-12/h1-2,9H,3-8,10H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=67.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.382 g/mol  logS: -1.64122  SlogP: -0.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102878  Sterimol/B1: 3.11077  Sterimol/B2: 3.16168  Sterimol/B3: 5.2607
  Sterimol/B4: 5.82543  Sterimol/L: 17.6067 
 
 Surface and Volume Properties
  Accessible surface: 568.377  Positive charged surface: 384.823  Negative charged surface: 183.553  Volume: 307.75
  Hydrophobic surface: 368.771  Hydrophilic surface: 199.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs01990823
IFLAB-ZINC02457761