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ENAMINE-ZINC03233387

 MMsINC code: MMs01320329
Type: Neutral
Formula: C18H18N2O6S
SMILES:   S(=O)(=O)(N\C(=N/C(CC(O)=O)C(O)=O)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C18H18N2O6S/c1-12-7-9-14(10-8-12)27(25,26)20-17(13-5-3-2-4-6-13)19-15(18(23)24)11-16(21)22/h2-10,15H,11H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=57.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.416 g/mol  logS: -4.02025  SlogP: 1.64802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29031  Sterimol/B1: 3.59416  Sterimol/B2: 4.50828  Sterimol/B3: 4.9275
  Sterimol/B4: 6.2545  Sterimol/L: 14.3978 
 
 Surface and Volume Properties
  Accessible surface: 588.236  Positive charged surface: 323.272  Negative charged surface: 264.964  Volume: 337.875
  Hydrophobic surface: 376.589  Hydrophilic surface: 211.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01320330
ENAMINE-ZINC03233387