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ENAMINE-ZINC02638981

 MMsINC code: MMs01267704
Type: Neutral
Formula: C10H21NOS
SMILES:   S(CCNCCO)C1CCCCC1
InChI:   InChI=1/C10H21NOS/c12-8-6-11-7-9-13-10-4-2-1-3-5-10/h10-12H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.35 g/mol  logS: -1.61796  SlogP: 1.6342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411768  Sterimol/B1: 2.79559  Sterimol/B2: 3.21506  Sterimol/B3: 3.30514
  Sterimol/B4: 4.54696  Sterimol/L: 15.1275 
 
 Surface and Volume Properties
  Accessible surface: 458.678  Positive charged surface: 369.459  Negative charged surface: 89.2189  Volume: 217
  Hydrophobic surface: 360.621  Hydrophilic surface: 98.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01267705
ENAMINE-ZINC02638981