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PUBCHEM-ZINC06016850

 MMsINC code: MMs03492926
Type: Neutral
Formula: C24H21N6OS+
SMILES:   s1c2[n+]([nH]c(c2cc1C(=O)NNC(=C)c1ccc(-n2ccnc2)cc1)C)-c1cccc
c1
InChI:   InChI=1/C24H20N6OS/c1-16(18-8-10-19(11-9-18)29-13-12-25-15-29)26-27-23(31)22-14-21-17(2)28-30(24(21)32-22)20-6-4-3-5-7-20/h3-15,26H,1H2,2H3,(H,27,31)/p+1

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Potential Energy
Epot(MMFF94)=211.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.539 g/mol  logS: -6.74083  SlogP: 3.90552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00701919  Sterimol/B1: 2.04087  Sterimol/B2: 2.88403  Sterimol/B3: 3.11496
  Sterimol/B4: 9.92445  Sterimol/L: 22.6501 
 
 Surface and Volume Properties
  Accessible surface: 735.144  Positive charged surface: 394.017  Negative charged surface: 341.126  Volume: 416.75
  Hydrophobic surface: 568.206  Hydrophilic surface: 166.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.