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PUBCHEM-ZINC06134626

 MMsINC code: MMs03554834
Type: Neutral
Formula: C22H23ClFN5O3S2
SMILES:   Clc1cc(N(C(C(=O)NCCC(C)C)c2sccc2)C(=O)c2snc(C(=O)N)c2N)ccc1F
InChI:   InChI=1/C22H23ClFN5O3S2/c1-11(2)7-8-27-21(31)18(15-4-3-9-33-15)29(12-5-6-14(24)13(23)10-12)22(32)19-16(25)17(20(26)30)28-34-19/h3-6,9-11,18H,7-8,25H2,1-2H3,(H2,26,30)(H,27,31)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=155.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.041 g/mol  logS: -6.565  SlogP: 4.3241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150468  Sterimol/B1: 2.90075  Sterimol/B2: 5.12587  Sterimol/B3: 5.65697
  Sterimol/B4: 8.34375  Sterimol/L: 19.6741 
 
 Surface and Volume Properties
  Accessible surface: 740.424  Positive charged surface: 434.616  Negative charged surface: 305.808  Volume: 441.25
  Hydrophobic surface: 483.485  Hydrophilic surface: 256.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.