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ENAMINE-ZINC03488488

 MMsINC code: MMs01469761
Type: Neutral
Formula: C12H15N3O6S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NC(=O)NC)=O
InChI:   InChI=1/C12H15N3O6S/c1-13-12(18)15-10(16)7-21-11(17)8-4-3-5-9(6-8)22(19,20)14-2/h3-6,14H,7H2,1-2H3,(H2,13,15,16,18)

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Potential Energy
Epot(MMFF94)=12.6036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.333 g/mol  logS: -2.00569  SlogP: -0.7929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256582  Sterimol/B1: 3.15627  Sterimol/B2: 3.94413  Sterimol/B3: 4.29498
  Sterimol/B4: 4.86763  Sterimol/L: 18.564 
 
 Surface and Volume Properties
  Accessible surface: 565.712  Positive charged surface: 374.533  Negative charged surface: 191.179  Volume: 276.25
  Hydrophobic surface: 322.113  Hydrophilic surface: 243.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.