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NCID-ZINC05639556

 MMsINC code: MMs02481358
Type: Neutral
Formula: C9H17NO2S
SMILES:   S(=O)(\C=C/C(=O)NCCC)CCC
InChI:   InChI=1/C9H17NO2S/c1-3-6-10-9(11)5-8-13(12)7-4-2/h5,8H,3-4,6-7H2,1-2H3,(H,10,11)/b8-5-/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -1.35429  SlogP: 1.185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02163  Sterimol/B1: 2.10022  Sterimol/B2: 2.41861  Sterimol/B3: 2.99765
  Sterimol/B4: 5.40214  Sterimol/L: 16.0808 
 
 Surface and Volume Properties
  Accessible surface: 452.337  Positive charged surface: 323.686  Negative charged surface: 128.651  Volume: 203.875
  Hydrophobic surface: 332.888  Hydrophilic surface: 119.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.