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CHEMDIV-ZINC06748819

 MMsINC code: MMs01011198
Type: Ionized
Formula: C23H24FN4OS+
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)NCC1[NH+](CCC1)CC
InChI:   InChI=1/C23H23FN4OS/c1-2-27-11-3-4-18(27)13-25-22(29)16-7-10-20-21(12-16)30-23-26-19(14-28(20)23)15-5-8-17(24)9-6-15/h5-10,12,14,18H,2-4,11,13H2,1H3,(H,25,29)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.536 g/mol  logS: -6.50214  SlogP: 2.94  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162464  Sterimol/B1: 3.54372  Sterimol/B2: 3.56366  Sterimol/B3: 3.72715
  Sterimol/B4: 6.26269  Sterimol/L: 23.0659 
 
 Surface and Volume Properties
  Accessible surface: 703.736  Positive charged surface: 416.53  Negative charged surface: 287.206  Volume: 398.5
  Hydrophobic surface: 586.438  Hydrophilic surface: 117.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01011197
CHEMDIV-ZINC06748819