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NCID-ZINC05410258

 MMsINC code: MMs02459931
Type: Neutral
Formula: C12H15NS
SMILES:   S(Cc1ccccc1)C1=NCCCC1
InChI:   InChI=1/C12H15NS/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-3,6-7H,4-5,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -3.2667  SlogP: 3.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819725  Sterimol/B1: 3.35338  Sterimol/B2: 3.43965  Sterimol/B3: 3.57817
  Sterimol/B4: 3.76198  Sterimol/L: 14.3535 
 
 Surface and Volume Properties
  Accessible surface: 440.189  Positive charged surface: 294.493  Negative charged surface: 145.696  Volume: 212.375
  Hydrophobic surface: 396.384  Hydrophilic surface: 43.805
 
 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: no related molecules available.