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CHEMBLOCK-ZINC02160514

 MMsINC code: MMs00529648
Type: Neutral
Formula: C17H16Cl2OS2
SMILES:   Clc1cc(Cl)cc(C2SCc3cc(C)c(cc3CS2)C)c1O
InChI:   InChI=1/C17H16Cl2OS2/c1-9-3-11-7-21-17(22-8-12(11)4-10(9)2)14-5-13(18)6-15(19)16(14)20/h3-6,17,20H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.352 g/mol  logS: -7.1677  SlogP: 7.12294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10206  Sterimol/B1: 2.42943  Sterimol/B2: 3.12881  Sterimol/B3: 4.99461
  Sterimol/B4: 6.36051  Sterimol/L: 15.0847 
 
 Surface and Volume Properties
  Accessible surface: 561.142  Positive charged surface: 263.192  Negative charged surface: 297.951  Volume: 319.125
  Hydrophobic surface: 474.392  Hydrophilic surface: 86.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.