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COMGENEX-ZINC04490572

 MMsINC code: MMs01141836
Type: Neutral
Formula: C20H18ClFN4OS
SMILES:   Clc1ccc(cc1)Cc1nc(sn1)N1CCCC1C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C20H18ClFN4OS/c21-14-5-3-13(4-6-14)12-18-24-20(28-25-18)26-11-1-2-17(26)19(27)23-16-9-7-15(22)8-10-16/h3-10,17H,1-2,11-12H2,(H,23,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=152.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.46333  SlogP: 4.52887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825518  Sterimol/B1: 3.05899  Sterimol/B2: 5.09532  Sterimol/B3: 5.45986
  Sterimol/B4: 7.18654  Sterimol/L: 16.66 
 
 Surface and Volume Properties
  Accessible surface: 673.506  Positive charged surface: 386.913  Negative charged surface: 286.593  Volume: 362.625
  Hydrophobic surface: 601.65  Hydrophilic surface: 71.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.