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PUBCHEM-ZINC05735350

 MMsINC code: MMs03365333
Type: Neutral
Formula: C10H18ClNO3S
SMILES:   ClC(C(SCC(NC(=O)C)C(OC)=O)C)C
InChI:   InChI=1/C10H18ClNO3S/c1-6(11)7(2)16-5-9(10(14)15-4)12-8(3)13/h6-7,9H,5H2,1-4H3,(H,12,13)/t6-,7+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.777 g/mol  logS: -2.59022  SlogP: 1.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076911  Sterimol/B1: 3.09337  Sterimol/B2: 3.44299  Sterimol/B3: 4.13825
  Sterimol/B4: 7.19113  Sterimol/L: 13.9311 
 
 Surface and Volume Properties
  Accessible surface: 495.506  Positive charged surface: 323.395  Negative charged surface: 172.111  Volume: 245.5
  Hydrophobic surface: 319.345  Hydrophilic surface: 176.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.