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CHEMSTAR-ZINC04121947

 MMsINC code: MMs01106896
Type: Neutral
Formula: C23H20Cl2N4O2S2
SMILES:   Clc1ccccc1C(=O)NC(=S)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2sccc2)cc1
InChI:   InChI=1/C23H20Cl2N4O2S2/c24-17-5-2-1-4-16(17)21(30)27-23(32)26-15-7-8-19(18(25)14-15)28-9-11-29(12-10-28)22(31)20-6-3-13-33-20/h1-8,13-14H,9-12H2,(H2,26,27,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=262.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.477 g/mol  logS: -8.00434  SlogP: 5.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036147  Sterimol/B1: 3.40641  Sterimol/B2: 4.55028  Sterimol/B3: 5.0358
  Sterimol/B4: 6.03104  Sterimol/L: 23.9002 
 
 Surface and Volume Properties
  Accessible surface: 759.414  Positive charged surface: 370.469  Negative charged surface: 388.945  Volume: 438.875
  Hydrophobic surface: 614.193  Hydrophilic surface: 145.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.