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CHEMDIV-ZINC05022622

 MMsINC code: MMs00979543
Type: Neutral
Formula: C21H17ClFN3OS
SMILES:   Clc1ccc(cc1)CCNC(=O)c1sc2n(nc(c2c1)-c1ccccc1F)C
InChI:   InChI=1/C21H17ClFN3OS/c1-26-21-16(19(25-26)15-4-2-3-5-17(15)23)12-18(28-21)20(27)24-11-10-13-6-8-14(22)9-7-13/h2-9,12H,10-11H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.904 g/mol  logS: -7.53273  SlogP: 5.42597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234395  Sterimol/B1: 1.969  Sterimol/B2: 3.56475  Sterimol/B3: 3.68536
  Sterimol/B4: 9.66386  Sterimol/L: 21.5645 
 
 Surface and Volume Properties
  Accessible surface: 679.719  Positive charged surface: 341.27  Negative charged surface: 332.863  Volume: 369.875
  Hydrophobic surface: 617.045  Hydrophilic surface: 62.674
 
 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.