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NCID-ZINC01587358

 MMsINC code: MMs02243232
Type: Neutral
Formula: C9H19NS2
SMILES:   SC(=S)N(CCCC)CCCC
InChI:   InChI=1/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.39 g/mol  logS: -4.26184  SlogP: 3.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832771  Sterimol/B1: 2.38317  Sterimol/B2: 2.52241  Sterimol/B3: 3.70277
  Sterimol/B4: 6.48599  Sterimol/L: 13.5499 
 
 Surface and Volume Properties
  Accessible surface: 443.009  Positive charged surface: 267.719  Negative charged surface: 175.29  Volume: 215.625
  Hydrophobic surface: 280.36  Hydrophilic surface: 162.649
 
 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.