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CHEMDIV-ZINC00271016

 MMsINC code: MMs00849003
Type: Neutral
Formula: C10H15NOS
SMILES:   S(=O)(CCN(C)C)c1ccccc1
InChI:   InChI=1/C10H15NOS/c1-11(2)8-9-13(12)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -1.57294  SlogP: 1.3558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660591  Sterimol/B1: 2.29334  Sterimol/B2: 2.32427  Sterimol/B3: 4.00347
  Sterimol/B4: 5.36704  Sterimol/L: 13.5309 
 
 Surface and Volume Properties
  Accessible surface: 419.77  Positive charged surface: 308.456  Negative charged surface: 111.314  Volume: 200.75
  Hydrophobic surface: 374.353  Hydrophilic surface: 45.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00849004
CHEMDIV-ZINC00271016