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PUBCHEM-ZINC03705657

 MMsINC code: MMs03051435
Type: Neutral
Formula: C10H15NS
SMILES:   S(CC)c1ccc(cc1)C(N)C
InChI:   InChI=1/C10H15NS/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -2.72562  SlogP: 2.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542785  Sterimol/B1: 2.9015  Sterimol/B2: 3.09524  Sterimol/B3: 3.30118
  Sterimol/B4: 4.75615  Sterimol/L: 13.2255 
 
 Surface and Volume Properties
  Accessible surface: 403.596  Positive charged surface: 255.933  Negative charged surface: 147.663  Volume: 193
  Hydrophobic surface: 270.171  Hydrophilic surface: 133.425
 
 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


MMs03051436
PUBCHEM-ZINC03705657