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IFLAB-ZINC05146532

 MMsINC code: MMs02072475
Type: Neutral
Formula: C21H18ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc2SC=C(n2c1)CC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C21H18ClN3OS/c1-13-3-4-14(2)18(9-13)23-20(26)10-17-12-27-21-24-19(11-25(17)21)15-5-7-16(22)8-6-15/h3-9,11-12H,10H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.914 g/mol  logS: -7.03971  SlogP: 5.75324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102655  Sterimol/B1: 2.45913  Sterimol/B2: 2.68533  Sterimol/B3: 5.99
  Sterimol/B4: 9.15341  Sterimol/L: 17.2323 
 
 Surface and Volume Properties
  Accessible surface: 666.646  Positive charged surface: 324.472  Negative charged surface: 342.174  Volume: 362.5
  Hydrophobic surface: 604.518  Hydrophilic surface: 62.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.