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ASINEX-ZINC00811218

 MMsINC code: MMs00175468
Type: Neutral
Formula: C23H21ClN2O4S
SMILES:   Clc1cc(NC(=O)c2sc(NC(=O)c3ccc(cc3)C)c(C(OCC)=O)c2C)ccc1
InChI:   InChI=1/C23H21ClN2O4S/c1-4-30-23(29)18-14(3)19(21(28)25-17-7-5-6-16(24)12-17)31-22(18)26-20(27)15-10-8-13(2)9-11-15/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27)

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Potential Energy
Epot(MMFF94)=111.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.95 g/mol  logS: -7.52041  SlogP: 5.69964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283516  Sterimol/B1: 2.10446  Sterimol/B2: 2.35508  Sterimol/B3: 5.17873
  Sterimol/B4: 11.0606  Sterimol/L: 20.4197 
 
 Surface and Volume Properties
  Accessible surface: 747.51  Positive charged surface: 382.979  Negative charged surface: 364.531  Volume: 410.25
  Hydrophobic surface: 630.727  Hydrophilic surface: 116.783
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.