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PUBCHEM-ZINC05298947

 MMsINC code: MMs03235499
Type: Neutral
Formula: C10H15NS
SMILES:   SC(C(NC)C)c1ccccc1
InChI:   InChI=1/C10H15NS/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -2.44105  SlogP: 2.3609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245156  Sterimol/B1: 3.57366  Sterimol/B2: 3.9847  Sterimol/B3: 4.16418
  Sterimol/B4: 5.38407  Sterimol/L: 11.0531 
 
 Surface and Volume Properties
  Accessible surface: 392.709  Positive charged surface: 246.358  Negative charged surface: 146.351  Volume: 194.5
  Hydrophobic surface: 313.436  Hydrophilic surface: 79.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03235500
PUBCHEM-ZINC05298947