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CHEMDIV-ZINC06748864

 MMsINC code: MMs01011245
Type: Ionized
Formula: C24H27N4OS+
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1C)C)C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C24H26N4OS/c1-16-5-7-19(17(2)13-16)20-15-28-21-8-6-18(14-22(21)30-24(28)26-20)23(29)25-9-12-27-10-3-4-11-27/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -6.82779  SlogP: 3.02924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191568  Sterimol/B1: 2.90189  Sterimol/B2: 3.11541  Sterimol/B3: 4.14412
  Sterimol/B4: 6.28441  Sterimol/L: 24.1298 
 
 Surface and Volume Properties
  Accessible surface: 741.557  Positive charged surface: 480.854  Negative charged surface: 260.703  Volume: 416.25
  Hydrophobic surface: 636.814  Hydrophilic surface: 104.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01011244
CHEMDIV-ZINC06748864