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NCID-ZINC01666836

 MMsINC code: MMs02302962
Type: Neutral
Formula: C8H11NO2S
SMILES:   S(=O)(=O)(NCC)c1ccccc1
InChI:   InChI=1/C8H11NO2S/c1-2-9-12(10,11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.20143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -1.55007  SlogP: 0.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153845  Sterimol/B1: 2.437  Sterimol/B2: 3.35599  Sterimol/B3: 4.92617
  Sterimol/B4: 4.9904  Sterimol/L: 11.3814 
 
 Surface and Volume Properties
  Accessible surface: 373.576  Positive charged surface: 206.955  Negative charged surface: 166.62  Volume: 170.875
  Hydrophobic surface: 267.485  Hydrophilic surface: 106.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.