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PUBCHEM-ZINC02162615

 MMsINC code: MMs02878067
Type: Neutral
Formula: C21H13Cl2NO5S
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(Oc1c2c(sc1C(OC)=O)cccc2)=O
InChI:   InChI=1/C21H13Cl2NO5S/c1-10-15(17(24-29-10)16-12(22)7-5-8-13(16)23)20(25)28-18-11-6-3-4-9-14(11)30-19(18)21(26)27-2/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.309 g/mol  logS: -8.35752  SlogP: 6.17732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794639  Sterimol/B1: 2.63268  Sterimol/B2: 3.94859  Sterimol/B3: 5.07438
  Sterimol/B4: 10.5907  Sterimol/L: 15.5784 
 
 Surface and Volume Properties
  Accessible surface: 620.826  Positive charged surface: 279.351  Negative charged surface: 338.606  Volume: 378.5
  Hydrophobic surface: 559.623  Hydrophilic surface: 61.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.