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PUBCHEM-ZINC05751618

 MMsINC code: MMs03370954
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)=60.9774 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: 0.148281  Sterimol/B1: 2.2193  Sterimol/B2: 5.13847  Sterimol/B3: 5.27708
  Sterimol/B4: 5.36859  Sterimol/L: 13.2818 
 
 Surface and Volume Properties
  Accessible surface: 491.211  Positive charged surface: 328.562  Negative charged surface: 162.649  Volume: 244.625
  Hydrophobic surface: 325.665  Hydrophilic surface: 165.546
 
 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.