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SIAL-ZINC00057312

 MMsINC code: MMs03911769
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C15H18N2O4S/c1-17(2)13-7-3-6-12-11(13)5-4-8-14(12)22(20,21)16-10-9-15(18)19/h3-8,16H,9-10H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=77.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -2.90591  SlogP: 1.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171264  Sterimol/B1: 2.42888  Sterimol/B2: 2.68923  Sterimol/B3: 5.76587
  Sterimol/B4: 6.53854  Sterimol/L: 14.9711 
 
 Surface and Volume Properties
  Accessible surface: 539.854  Positive charged surface: 343.742  Negative charged surface: 190.22  Volume: 291
  Hydrophobic surface: 366.924  Hydrophilic surface: 172.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03911770
SIAL-ZINC00057312