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NANOSIN-ZINC00616529

 MMsINC code: MMs02192867
Type: Neutral
Formula: C10H9NO2S
SMILES:   S(=O)(=O)(N)c1c2c(ccc1)cccc2
InChI:   InChI=1/C10H9NO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -3.48937  SlogP: 1.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715392  Sterimol/B1: 2.89413  Sterimol/B2: 3.27862  Sterimol/B3: 3.37081
  Sterimol/B4: 6.64661  Sterimol/L: 10.434 
 
 Surface and Volume Properties
  Accessible surface: 375.282  Positive charged surface: 175.159  Negative charged surface: 190.184  Volume: 179.5
  Hydrophobic surface: 251.052  Hydrophilic surface: 124.23
 
 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


MMs02192868
NANOSIN-ZINC00616529