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ASINEX-ZINC02272471

 MMsINC code: MMs00267065
Type: Neutral
Formula: C15H20ClNO4S
SMILES:   ClCCC(=O)Nc1sc2c(CC(OC2)(C)C)c1C(OCC)=O
InChI:   InChI=1/C15H20ClNO4S/c1-4-20-14(19)12-9-7-15(2,3)21-8-10(9)22-13(12)17-11(18)5-6-16/h4-8H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.847 g/mol  logS: -4.01553  SlogP: 3.60987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752272  Sterimol/B1: 2.49438  Sterimol/B2: 2.52812  Sterimol/B3: 4.7131
  Sterimol/B4: 10.0322  Sterimol/L: 16.8227 
 
 Surface and Volume Properties
  Accessible surface: 594.466  Positive charged surface: 363.607  Negative charged surface: 230.859  Volume: 309.5
  Hydrophobic surface: 374.376  Hydrophilic surface: 220.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.