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PUBCHEM-ZINC02865853

 MMsINC code: MMs02946316
Type: Neutral
Formula: C26H21Cl2N3O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(N3CCN(CC3)C(=O)c3ccc(Cl)cc3)cc1)cccc2
InChI:   InChI=1/C26H21Cl2N3O2S/c27-18-7-5-17(6-8-18)26(33)31-15-13-30(14-16-31)20-11-9-19(10-12-20)29-25(32)24-23(28)21-3-1-2-4-22(21)34-24/h1-12H,13-16H2,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.445 g/mol  logS: -8.38753  SlogP: 6.4228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378871  Sterimol/B1: 4.07228  Sterimol/B2: 4.56762  Sterimol/B3: 4.73633
  Sterimol/B4: 5.543  Sterimol/L: 23.7436 
 
 Surface and Volume Properties
  Accessible surface: 776.732  Positive charged surface: 377.84  Negative charged surface: 393.228  Volume: 445.25
  Hydrophobic surface: 697.564  Hydrophilic surface: 79.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.