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PUBCHEM-ZINC00862122

 MMsINC code: MMs02739908
Type: Neutral
Formula: C20H16ClN3O3S
SMILES:   Clc1cc(NC(=O)c2sc3nc4c(cc(OC)cc4)cc3c2N)c(OC)cc1
InChI:   InChI=1/C20H16ClN3O3S/c1-26-12-4-5-14-10(7-12)8-13-17(22)18(28-20(13)24-14)19(25)23-15-9-11(21)3-6-16(15)27-2/h3-9H,22H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.885 g/mol  logS: -6.91719  SlogP: 4.9546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101903  Sterimol/B1: 2.87783  Sterimol/B2: 2.97481  Sterimol/B3: 5.17202
  Sterimol/B4: 5.77568  Sterimol/L: 20.759 
 
 Surface and Volume Properties
  Accessible surface: 650.04  Positive charged surface: 368.704  Negative charged surface: 269.416  Volume: 356
  Hydrophobic surface: 530.019  Hydrophilic surface: 120.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.