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ENAMINE-ZINC04206684

MMsINC code: MMs01534394

Type: Neutral
Formula: C13H14ClNO7S
SMILES:   ClCC(=O)Nc1sc(C(OC)=O)c(CC(OC)=O)c1C(OC)=O
InChI:   InChI=1/C13H14ClNO7S/c1-20-8(17)4-6-9(12(18)21-2)11(15-7(16)5-14)23-10(6)13(19)22-3/h4-5H2,1-3H3,(H,15,16)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.774 g/mol  logS: -3.67684  SlogP: 1.21407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087099  Sterimol/B1: 2.15955  Sterimol/B2: 3.24898  Sterimol/B3: 4.93953
  Sterimol/B4: 9.48681  Sterimol/L: 14.2676 
 
 Surface and Volume Properties
  Accessible surface: 586.639  Positive charged surface: 383.164  Negative charged surface: 203.475  Volume: 292.875
  Hydrophobic surface: 390.015  Hydrophilic surface: 196.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.