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PUBCHEM-ZINC06870778

 MMsINC code: MMs03884401
Type: Neutral
Formula: C10H15N3O4S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(NC(CC)C)cc1
InChI:   InChI=1/C10H15N3O4S/c1-3-7(2)12-9-5-4-8(18(11,16)17)6-10(9)13(14)15/h4-7,12H,3H2,1-2H3,(H2,11,16,17)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.313 g/mol  logS: -3.05437  SlogP: 1.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143708  Sterimol/B1: 2.09248  Sterimol/B2: 4.14742  Sterimol/B3: 5.04234
  Sterimol/B4: 5.54243  Sterimol/L: 13.0518 
 
 Surface and Volume Properties
  Accessible surface: 471.226  Positive charged surface: 241.724  Negative charged surface: 229.502  Volume: 233.625
  Hydrophobic surface: 223.553  Hydrophilic surface: 247.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03884402
PUBCHEM-ZINC06870778