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PUBCHEM-ZINC06882619

 MMsINC code: MMs03886537
Type: Neutral
Formula: C12H19NS
SMILES:   s1cccc1C(NC(C)(C)C)CC=C
InChI:   InChI=1/C12H19NS/c1-5-7-10(13-12(2,3)4)11-8-6-9-14-11/h5-6,8-10,13H,1,7H2,2-4H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.357 g/mol  logS: -2.60528  SlogP: 3.8489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219175  Sterimol/B1: 2.49175  Sterimol/B2: 3.97488  Sterimol/B3: 4.69062
  Sterimol/B4: 6.30651  Sterimol/L: 10.9653 
 
 Surface and Volume Properties
  Accessible surface: 433.621  Positive charged surface: 251.829  Negative charged surface: 181.792  Volume: 229.125
  Hydrophobic surface: 337.404  Hydrophilic surface: 96.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03886538
PUBCHEM-ZINC06882619