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NCID-ZINC01735313

 MMsINC code: MMs02357395
Type: Neutral
Formula: C27H22Cl2N4S2
SMILES:   Clc1ccc(NC(=S)Nc2ccc(cc2)Cc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)cc1
InChI:   InChI=1/C27H22Cl2N4S2/c28-20-5-13-24(14-6-20)32-26(34)30-22-9-1-18(2-10-22)17-19-3-11-23(12-4-19)31-27(35)33-25-15-7-21(29)8-16-25/h1-16H,17H2,(H2,30,32,34)(H2,31,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.539 g/mol  logS: -11.1375  SlogP: 8.20197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311801  Sterimol/B1: 2.78691  Sterimol/B2: 3.36952  Sterimol/B3: 5.6915
  Sterimol/B4: 5.96295  Sterimol/L: 28.1621 
 
 Surface and Volume Properties
  Accessible surface: 835.733  Positive charged surface: 398.383  Negative charged surface: 437.349  Volume: 475.625
  Hydrophobic surface: 670.036  Hydrophilic surface: 165.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.