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ENAMINE-ZINC03124958

MMsINC code: MMs01290880

Type: Neutral
Formula: C8H7ClN2O3S
SMILES:   ClCC(=O)NSc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7ClN2O3S/c9-5-8(12)10-15-7-3-1-6(2-4-7)11(13)14/h1-4H,5H2,(H,10,12)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.674 g/mol  logS: -4.24628  SlogP: 1.9569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00729794  Sterimol/B1: 2.27505  Sterimol/B2: 2.49674  Sterimol/B3: 2.85152
  Sterimol/B4: 5.32006  Sterimol/L: 15.277 
 
 Surface and Volume Properties
  Accessible surface: 425.555  Positive charged surface: 147.287  Negative charged surface: 278.267  Volume: 193.25
  Hydrophobic surface: 226.178  Hydrophilic surface: 199.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.