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CHEMSTAR-ZINC04121982

 MMsINC code: MMs01106915
Type: Neutral
Formula: C23H19Cl3N4O2S2
SMILES:   Clc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2sccc2)c
c1
InChI:   InChI=1/C23H19Cl3N4O2S2/c24-14-3-5-17(25)16(12-14)21(31)28-23(33)27-15-4-6-19(18(26)13-15)29-7-9-30(10-8-29)22(32)20-2-1-11-34-20/h1-6,11-13H,7-10H2,(H2,27,28,31,33)

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Potential Energy
Epot(MMFF94)=242.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.922 g/mol  logS: -8.73863  SlogP: 5.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280156  Sterimol/B1: 2.51306  Sterimol/B2: 3.36747  Sterimol/B3: 4.31799
  Sterimol/B4: 8.6171  Sterimol/L: 22.1103 
 
 Surface and Volume Properties
  Accessible surface: 785.94  Positive charged surface: 351.145  Negative charged surface: 434.795  Volume: 454.125
  Hydrophobic surface: 641.741  Hydrophilic surface: 144.199
 
 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.