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PUBCHEM-ZINC02750040

 MMsINC code: MMs02916450
Type: Neutral
Formula: C17H17Cl2N3O4S2
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N)cc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NC
InChI:   InChI=1/C17H17Cl2N3O4S2/c1-21-16(24)14-8-4-2-3-5-12(8)27-17(14)22-15(23)9-6-13(28(20,25)26)11(19)7-10(9)18/h6-7H,2-5H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.378 g/mol  logS: -6.25001  SlogP: 3.19294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352752  Sterimol/B1: 2.03604  Sterimol/B2: 2.47426  Sterimol/B3: 4.10866
  Sterimol/B4: 10.1939  Sterimol/L: 17.4377 
 
 Surface and Volume Properties
  Accessible surface: 652.832  Positive charged surface: 354.844  Negative charged surface: 297.988  Volume: 363
  Hydrophobic surface: 467.838  Hydrophilic surface: 184.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02916451
PUBCHEM-ZINC02750040