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ANALYTICONDISCOVERY-ZINC05396211

 MMsINC code: MMs00035687
Type: Neutral
Formula: C22H18ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CC3N(CC2)C(=O)c2cc(ccc2NC3=O)-c2ccsc2)cc1
InChI:   InChI=1/C22H18ClN3O4S2/c23-16-2-4-17(5-3-16)32(29,30)25-8-9-26-20(12-25)21(27)24-19-6-1-14(11-18(19)22(26)28)15-7-10-31-13-15/h1-7,10-11,13,20H,8-9,12H2,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.988 g/mol  logS: -6.44711  SlogP: 3.5359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717029  Sterimol/B1: 3.77127  Sterimol/B2: 3.89278  Sterimol/B3: 5.23056
  Sterimol/B4: 6.10664  Sterimol/L: 18.992 
 
 Surface and Volume Properties
  Accessible surface: 666.022  Positive charged surface: 304.084  Negative charged surface: 361.938  Volume: 403.25
  Hydrophobic surface: 535.572  Hydrophilic surface: 130.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.