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PUBCHEM-ZINC01154077

 MMsINC code: MMs02780280
Type: Neutral
Formula: C20H17ClN2O3S
SMILES:   Clc1cc(NC(NC(=O)c2ccccc2)C(=O)c2sccc2)c(OC)cc1
InChI:   InChI=1/C20H17ClN2O3S/c1-26-16-10-9-14(21)12-15(16)22-19(18(24)17-8-5-11-27-17)23-20(25)13-6-3-2-4-7-13/h2-12,19,22H,1H3,(H,23,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=122.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -5.69313  SlogP: 4.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177499  Sterimol/B1: 2.47333  Sterimol/B2: 3.49466  Sterimol/B3: 8.2738
  Sterimol/B4: 8.83333  Sterimol/L: 15.5759 
 
 Surface and Volume Properties
  Accessible surface: 631.775  Positive charged surface: 323.935  Negative charged surface: 307.84  Volume: 355.375
  Hydrophobic surface: 559.689  Hydrophilic surface: 72.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.