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PUBCHEM-ZINC02875645

 MMsINC code: MMs02950367
Type: Neutral
Formula: C20H21ClN2O4S2
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)NCCCOCC)cc1)cccc2
InChI:   InChI=1/C20H21ClN2O4S2/c1-2-27-13-5-12-22-29(25,26)15-10-8-14(9-11-15)23-20(24)19-18(21)16-6-3-4-7-17(16)28-19/h3-4,6-11,22H,2,5,12-13H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=50.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.983 g/mol  logS: -6.25211  SlogP: 4.5119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258655  Sterimol/B1: 2.52743  Sterimol/B2: 2.59388  Sterimol/B3: 4.52615
  Sterimol/B4: 10.1472  Sterimol/L: 21.7929 
 
 Surface and Volume Properties
  Accessible surface: 730.817  Positive charged surface: 396.933  Negative charged surface: 328.757  Volume: 393.25
  Hydrophobic surface: 584.69  Hydrophilic surface: 146.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.