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ENAMINE-ZINC03361067

 MMsINC code: MMs01395914
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(=O)(=O)(NCC(=O)NCC(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C12H16N2O5S/c1-8-3-4-10(5-9(8)2)20(18,19)14-6-11(15)13-7-12(16)17/h3-5,14H,6-7H2,1-2H3,(H,13,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=33.4519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -2.33911  SlogP: -0.21746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080697  Sterimol/B1: 2.55801  Sterimol/B2: 2.97335  Sterimol/B3: 5.33971
  Sterimol/B4: 6.87897  Sterimol/L: 16.0043 
 
 Surface and Volume Properties
  Accessible surface: 530.37  Positive charged surface: 300.78  Negative charged surface: 229.59  Volume: 258.25
  Hydrophobic surface: 287.134  Hydrophilic surface: 243.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01395915
ENAMINE-ZINC03361067