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NCID-ZINC03875915

 MMsINC code: MMs02381816
Type: Neutral
Formula: C15H23ClO4S
SMILES:   ClCCOS(OC(COc1ccc(cc1)C(C)(C)C)C)=O
InChI:   InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3/t12-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.864 g/mol  logS: -5.3171  SlogP: 3.6021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0627074  Sterimol/B1: 2.40194  Sterimol/B2: 3.04492  Sterimol/B3: 4.4858
  Sterimol/B4: 8.49219  Sterimol/L: 17.8497 
 
 Surface and Volume Properties
  Accessible surface: 604.919  Positive charged surface: 377.902  Negative charged surface: 227.017  Volume: 312.25
  Hydrophobic surface: 408.537  Hydrophilic surface: 196.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.