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PUBCHEM-ZINC02170599

 MMsINC code: MMs02879904
Type: Neutral
Formula: C8H11NO3S
SMILES:   S(O)(=O)(=O)CCNc1ccccc1
InChI:   InChI=1/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.20189  SlogP: 0.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267131  Sterimol/B1: 3.04565  Sterimol/B2: 3.04849  Sterimol/B3: 3.44144
  Sterimol/B4: 4.38045  Sterimol/L: 13.625 
 
 Surface and Volume Properties
  Accessible surface: 393.367  Positive charged surface: 204.865  Negative charged surface: 188.502  Volume: 174.625
  Hydrophobic surface: 251.492  Hydrophilic surface: 141.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02879905
PUBCHEM-ZINC02170599