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IFLAB-ZINC00955639

 MMsINC code: MMs01982214
Type: Neutral
Formula: C20H13ClN2O3S
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)N=CN(Cc1ccc(cc1)C(O)=O)C2=O
InChI:   InChI=1/C20H13ClN2O3S/c21-15-7-5-13(6-8-15)16-10-27-18-17(16)19(24)23(11-22-18)9-12-1-3-14(4-2-12)20(25)26/h1-8,10-11H,9H2,(H,25,26)

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Potential Energy
Epot(MMFF94)=61.4204 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: 0.133348  Sterimol/B1: 3.11119  Sterimol/B2: 5.07121  Sterimol/B3: 5.19936
  Sterimol/B4: 6.50708  Sterimol/L: 15.4735 
 
 Surface and Volume Properties
  Accessible surface: 602.582  Positive charged surface: 283.004  Negative charged surface: 319.579  Volume: 342.125
  Hydrophobic surface: 454.384  Hydrophilic surface: 148.198
 
 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


MMs01982215
IFLAB-ZINC00955639