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ACROSORGANICS-ZINC00120122

 MMsINC code: MMs00004240
Type: Neutral
Formula: C7H5NO3S
SMILES:   S1(=O)(=O)NC(=O)c2c1cccc2
InChI:   InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.42003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.187 g/mol  logS: -1.93246  SlogP: 0.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441747  Sterimol/B1: 3.0641  Sterimol/B2: 3.06804  Sterimol/B3: 3.56024
  Sterimol/B4: 4.61566  Sterimol/L: 9.48445 
 
 Surface and Volume Properties
  Accessible surface: 326.048  Positive charged surface: 136.911  Negative charged surface: 189.137  Volume: 138.625
  Hydrophobic surface: 164.58  Hydrophilic surface: 161.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.