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ASINEX-ZINC00130780

 MMsINC code: MMs00080241
Type: Neutral
Formula: C14H12ClNO3S
SMILES:   Clc1cc(C)c(NC(=O)COC(=O)c2sccc2)cc1
InChI:   InChI=1/C14H12ClNO3S/c1-9-7-10(15)4-5-11(9)16-13(17)8-19-14(18)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.773 g/mol  logS: -4.46447  SlogP: 3.50542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132194  Sterimol/B1: 2.00806  Sterimol/B2: 2.25207  Sterimol/B3: 3.2425
  Sterimol/B4: 6.74593  Sterimol/L: 17.7137 
 
 Surface and Volume Properties
  Accessible surface: 538.443  Positive charged surface: 244.032  Negative charged surface: 294.411  Volume: 267.375
  Hydrophobic surface: 461.111  Hydrophilic surface: 77.332
 
 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.