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BACHEM-ZINC04899518

MMsINC code: MMs00484977

Type: Neutral
Formula: C11H15N3O3S
SMILES:   S(CCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C11H15N3O3S/c1-18-7-6-10(12)11(15)13-8-2-4-9(5-3-8)14(16)17/h2-5,10H,6-7,12H2,1H3,(H,13,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.325 g/mol  logS: -3.26221  SlogP: 1.6137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295072  Sterimol/B1: 2.76217  Sterimol/B2: 2.78368  Sterimol/B3: 3.39659
  Sterimol/B4: 5.549  Sterimol/L: 17.0546 
 
 Surface and Volume Properties
  Accessible surface: 500.891  Positive charged surface: 268.332  Negative charged surface: 232.559  Volume: 241.75
  Hydrophobic surface: 294.273  Hydrophilic surface: 206.618
 
 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: no related molecules available.