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ASINEX-ZINC00029505

 MMsINC code: MMs00059815
Type: Neutral
Formula: C9H13NO3S
SMILES:   S(=O)(=O)(Nc1ccccc1OCC)C
InChI:   InChI=1/C9H13NO3S/c1-3-13-9-7-5-4-6-8(9)10-14(2,11)12/h4-7,10H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.60045  SlogP: 1.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119354  Sterimol/B1: 2.91551  Sterimol/B2: 3.21341  Sterimol/B3: 3.21796
  Sterimol/B4: 6.74331  Sterimol/L: 11.5557 
 
 Surface and Volume Properties
  Accessible surface: 414.51  Positive charged surface: 246.263  Negative charged surface: 168.248  Volume: 194.125
  Hydrophobic surface: 301.617  Hydrophilic surface: 112.893
 
 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.