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PUBCHEM-ZINC02761030

 MMsINC code: MMs02918577
Type: Neutral
Formula: C21H19ClN2O3S
SMILES:   Clc1cc(OC(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)N)C)ccc1
InChI:   InChI=1/C21H19ClN2O3S/c1-12(27-16-10-6-9-15(22)11-16)20(26)24-21-18(19(23)25)17(13(2)28-21)14-7-4-3-5-8-14/h3-12H,1-2H3,(H2,23,25)(H,24,26)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=104.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.913 g/mol  logS: -7.45009  SlogP: 4.88182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444079  Sterimol/B1: 2.42721  Sterimol/B2: 2.79037  Sterimol/B3: 4.64533
  Sterimol/B4: 7.93255  Sterimol/L: 19.7635 
 
 Surface and Volume Properties
  Accessible surface: 671.973  Positive charged surface: 334.497  Negative charged surface: 337.477  Volume: 373.25
  Hydrophobic surface: 530.955  Hydrophilic surface: 141.018
 
 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.