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COMGENEX-ZINC04928130

 MMsINC code: MMs01170507
Type: Neutral
Formula: C21H28FN3O2S
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CN(C(CC)C)C(=O)NCC
InChI:   InChI=1/C21H28FN3O2S/c1-4-16(3)25(21(27)23-5-2)15-20(26)24(14-19-7-6-12-28-19)13-17-8-10-18(22)11-9-17/h6-12,16H,4-5,13-15H2,1-3H3,(H,23,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.538 g/mol  logS: -4.38577  SlogP: 4.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100332  Sterimol/B1: 2.21734  Sterimol/B2: 4.73938  Sterimol/B3: 5.2387
  Sterimol/B4: 9.70674  Sterimol/L: 14.6243 
 
 Surface and Volume Properties
  Accessible surface: 672.77  Positive charged surface: 397.637  Negative charged surface: 275.133  Volume: 394.75
  Hydrophobic surface: 562.993  Hydrophilic surface: 109.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.