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ENAMINE-ZINC03410434

 MMsINC code: MMs01425346
Type: Tautomer
Formula: C10H15NS
SMILES:   S(CCN)c1cc(C)c(cc1)C
InChI:   InChI=1/C10H15NS/c1-8-3-4-10(7-9(8)2)12-6-5-11/h3-4,7H,5-6,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -3.04548  SlogP: 2.35424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220525  Sterimol/B1: 2.32529  Sterimol/B2: 2.51116  Sterimol/B3: 2.61756
  Sterimol/B4: 5.30177  Sterimol/L: 13.3853 
 
 Surface and Volume Properties
  Accessible surface: 411.16  Positive charged surface: 264.307  Negative charged surface: 146.853  Volume: 192.125
  Hydrophobic surface: 309.265  Hydrophilic surface: 101.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01425345
ENAMINE-ZINC03410434