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SIAL-ZINC04578944

 MMsINC code: MMs03924250
Type: Neutral
Formula: C9H11NO3S
SMILES:   S(ON)(=O)(=O)c1cc2CCCc2cc1
InChI:   InChI=1/C9H13NO3S/c10-13-14(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,10H4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -3.22707  SlogP: 0.75424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936185  Sterimol/B1: 2.42446  Sterimol/B2: 3.08325  Sterimol/B3: 3.53728
  Sterimol/B4: 5.54405  Sterimol/L: 11.0466 
 
 Surface and Volume Properties
  Accessible surface: 393.812  Positive charged surface: 244.131  Negative charged surface: 149.681  Volume: 186.875
  Hydrophobic surface: 240.575  Hydrophilic surface: 153.237
 
 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.