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PUBCHEM-ZINC02000280

 MMsINC code: MMs02842613
Type: Neutral
Formula: C12H17NS
SMILES:   S(\C=C\CN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C12H17NS/c1-11-5-7-12(8-6-11)14-10-4-9-13(2)3/h4-8,10H,9H2,1-3H3/b10-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.341 g/mol  logS: -3.05066  SlogP: 3.16242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614696  Sterimol/B1: 3.03824  Sterimol/B2: 3.08468  Sterimol/B3: 4.13475
  Sterimol/B4: 4.66859  Sterimol/L: 15.1981 
 
 Surface and Volume Properties
  Accessible surface: 468.783  Positive charged surface: 323.459  Negative charged surface: 145.324  Volume: 227
  Hydrophobic surface: 414.84  Hydrophilic surface: 53.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02842614
PUBCHEM-ZINC02000280