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NCID-ZINC05485962

 MMsINC code: MMs02465413
Type: Neutral
Formula: C9H10N2O4S2
SMILES:   S(NC(C(O)=O)CS)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O4S2/c12-9(13)6(5-16)10-17-8-4-2-1-3-7(8)11(14)15/h1-4,6,10,16H,5H2,(H,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=85.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.321 g/mol  logS: -3.8781  SlogP: 1.5745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677397  Sterimol/B1: 2.67871  Sterimol/B2: 3.98702  Sterimol/B3: 4.34769
  Sterimol/B4: 5.4132  Sterimol/L: 12.8197 
 
 Surface and Volume Properties
  Accessible surface: 452.909  Positive charged surface: 220.638  Negative charged surface: 232.271  Volume: 221.375
  Hydrophobic surface: 247.498  Hydrophilic surface: 205.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02465414
NCID-ZINC05485962