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MAYBRIDGE-ZINC01040369

 MMsINC code: MMs02153735
Type: Neutral
Formula: C17H16ClN3O2S2
SMILES:   Clc1cc2nccc(N3CCN(S(=O)(=O)c4sccc4)CC3)c2cc1
InChI:   InChI=1/C17H16ClN3O2S2/c18-13-3-4-14-15(12-13)19-6-5-16(14)20-7-9-21(10-8-20)25(22,23)17-2-1-11-24-17/h1-6,11-12H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.919 g/mol  logS: -4.45687  SlogP: 3.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087767  Sterimol/B1: 2.84757  Sterimol/B2: 3.65382  Sterimol/B3: 4.45122
  Sterimol/B4: 5.99106  Sterimol/L: 16.6588 
 
 Surface and Volume Properties
  Accessible surface: 578.425  Positive charged surface: 293.512  Negative charged surface: 281.629  Volume: 332.625
  Hydrophobic surface: 488.034  Hydrophilic surface: 90.391
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.