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OTAVA-ZINC05550423

 MMsINC code: MMs02600165
Type: Neutral
Formula: C20H13ClN2O3S
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)N=CN(Cc1cc(ccc1)C(O)=O)C2=O
InChI:   InChI=1/C20H13ClN2O3S/c21-15-6-4-13(5-7-15)16-10-27-18-17(16)19(24)23(11-22-18)9-12-2-1-3-14(8-12)20(25)26/h1-8,10-11H,9H2,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.854 g/mol  logS: -6.84472  SlogP: 5.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116887  Sterimol/B1: 3.24031  Sterimol/B2: 3.65665  Sterimol/B3: 4.21974
  Sterimol/B4: 8.37268  Sterimol/L: 16.4172 
 
 Surface and Volume Properties
  Accessible surface: 606.475  Positive charged surface: 283.323  Negative charged surface: 323.152  Volume: 342
  Hydrophobic surface: 455.396  Hydrophilic surface: 151.079
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02600166
OTAVA-ZINC05550423