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ENAMINE-ZINC03361067

 MMsINC code: MMs01395915
Type: Ionized
Formula: C12H15N2O5S-
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)/p-1

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Potential Energy
Epot(MMFF94)=23.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.327 g/mol  logS: -2.59956  SlogP: -1.55216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14624  Sterimol/B1: 3.06299  Sterimol/B2: 3.2306  Sterimol/B3: 5.21094
  Sterimol/B4: 7.42973  Sterimol/L: 14.4958 
 
 Surface and Volume Properties
  Accessible surface: 527.648  Positive charged surface: 276.676  Negative charged surface: 250.972  Volume: 258.5
  Hydrophobic surface: 298.129  Hydrophilic surface: 229.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01395914
ENAMINE-ZINC03361067