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PUBCHEM-ZINC02923733

 MMsINC code: MMs02960354
Type: Neutral
Formula: C23H20Cl3N3O3S
SMILES:   ClC(Cl)(Cl)C(NC(=O)Cc1c2c(ccc1)cccc2)NC(=S)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C23H20Cl3N3O3S/c1-32-20(31)17-11-4-5-12-18(17)27-22(33)29-21(23(24,25)26)28-19(30)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-12,21H,13H2,1H3,(H,28,30)(H2,27,29,33)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=148.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.856 g/mol  logS: -9.19487  SlogP: 5.38787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521684  Sterimol/B1: 3.65071  Sterimol/B2: 4.25423  Sterimol/B3: 5.63426
  Sterimol/B4: 6.98751  Sterimol/L: 19.6925 
 
 Surface and Volume Properties
  Accessible surface: 760.633  Positive charged surface: 372.048  Negative charged surface: 380.511  Volume: 445.875
  Hydrophobic surface: 507.56  Hydrophilic surface: 253.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.