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ENAMINE-ZINC03888180

 MMsINC code: MMs01529244
Type: Neutral
Formula: C11H15N3O6S
SMILES:   S(=O)(=O)(NCC(O)=O)c1cc([N+](=O)[O-])c(NC(C)C)cc1
InChI:   InChI=1/C11H15N3O6S/c1-7(2)13-9-4-3-8(5-10(9)14(17)18)21(19,20)12-6-11(15)16/h3-5,7,12-13H,6H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.322 g/mol  logS: -2.45981  SlogP: 0.778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118486  Sterimol/B1: 3.5462  Sterimol/B2: 3.66315  Sterimol/B3: 4.32991
  Sterimol/B4: 5.9432  Sterimol/L: 14.4383 
 
 Surface and Volume Properties
  Accessible surface: 520.785  Positive charged surface: 264.557  Negative charged surface: 256.228  Volume: 260.125
  Hydrophobic surface: 211.621  Hydrophilic surface: 309.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01529245
ENAMINE-ZINC03888180