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COMGENEX-ZINC06833161

 MMsINC code: MMs01212431
Type: Neutral
Formula: C20H23FN2O2S2
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCc2ccc(F)cc2)C1c1ccsc1
InChI:   InChI=1/C20H23FN2O2S2/c1-13(2)9-17(19(25)22-10-14-3-5-16(21)6-4-14)23-18(24)12-27-20(23)15-7-8-26-11-15/h3-8,11,13,17,20H,9-10,12H2,1-2H3,(H,22,25)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.546 g/mol  logS: -5.89509  SlogP: 4.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19366  Sterimol/B1: 3.65322  Sterimol/B2: 3.87679  Sterimol/B3: 5.94186
  Sterimol/B4: 6.9934  Sterimol/L: 16.5607 
 
 Surface and Volume Properties
  Accessible surface: 621.883  Positive charged surface: 327.719  Negative charged surface: 294.164  Volume: 368.75
  Hydrophobic surface: 493.531  Hydrophilic surface: 128.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.