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IFLAB-ZINC01436389

 MMsINC code: MMs01984364
Type: Neutral
Formula: C19H17ClN4O5S
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1
InChI:   InChI=1/C19H17ClN4O5S/c1-28-17-11-16(22-19(23-17)29-2)24-30(26,27)15-9-7-14(8-10-15)21-18(25)12-3-5-13(20)6-4-12/h3-11H,1-2H3,(H,21,25)(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.887 g/mol  logS: -5.97888  SlogP: 3.2003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676208  Sterimol/B1: 2.28319  Sterimol/B2: 2.77537  Sterimol/B3: 6.04878
  Sterimol/B4: 8.55228  Sterimol/L: 19.4975 
 
 Surface and Volume Properties
  Accessible surface: 684.885  Positive charged surface: 384.192  Negative charged surface: 300.692  Volume: 375
  Hydrophobic surface: 514.696  Hydrophilic surface: 170.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.