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NCID-ZINC01736320

 MMsINC code: MMs02357895
Type: Neutral
Formula: C10H15NS
SMILES:   S(CCc1ccccc1)CCN
InChI:   InChI=1/C10H15NS/c11-7-9-12-8-6-10-4-2-1-3-5-10/h1-5H,6-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -2.10315  SlogP: 1.92097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592329  Sterimol/B1: 2.14927  Sterimol/B2: 3.59339  Sterimol/B3: 3.77159
  Sterimol/B4: 4.18191  Sterimol/L: 14.7712 
 
 Surface and Volume Properties
  Accessible surface: 427.414  Positive charged surface: 285.926  Negative charged surface: 141.488  Volume: 194.75
  Hydrophobic surface: 327.801  Hydrophilic surface: 99.613
 
 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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Ions/Tautomers related molecules


MMs02357896
NCID-ZINC01736320