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PUBCHEM-ZINC03651789

 MMsINC code: MMs03034250
Type: Neutral
Formula: C18H24N2O7S
SMILES:   S(=O)(=O)(NC(C(O)C(O)C(O)CO)C=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C18H24N2O7S/c1-20(2)14-7-3-6-12-11(14)5-4-8-16(12)28(26,27)19-13(9-21)17(24)18(25)15(23)10-22/h3-9,13,15,17-19,22-25H,10H2,1-2H3/t13-,15+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=160.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.463 g/mol  logS: -2.25054  SlogP: -1.1734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197287  Sterimol/B1: 3.29154  Sterimol/B2: 5.3166  Sterimol/B3: 5.44674
  Sterimol/B4: 6.71416  Sterimol/L: 14.3822 
 
 Surface and Volume Properties
  Accessible surface: 578.042  Positive charged surface: 385.226  Negative charged surface: 188.458  Volume: 359.625
  Hydrophobic surface: 339.334  Hydrophilic surface: 238.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.