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ASINEX-ZINC00784942

 MMsINC code: MMs00163431
Type: Ionized
Formula: C22H25N4O2S+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C[NH+]2CCC(CC2)C(=O)N)cc1)C
InChI:   InChI=1/C22H24N4O2S/c1-14-2-7-18-19(12-14)29-22(25-18)16-3-5-17(6-4-16)24-20(27)13-26-10-8-15(9-11-26)21(23)28/h2-7,12,15H,8-11,13H2,1H3,(H2,23,28)(H,24,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -5.89258  SlogP: 1.99042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191351  Sterimol/B1: 2.66324  Sterimol/B2: 3.19124  Sterimol/B3: 3.51482
  Sterimol/B4: 6.09945  Sterimol/L: 23.4996 
 
 Surface and Volume Properties
  Accessible surface: 714.624  Positive charged surface: 460.665  Negative charged surface: 253.959  Volume: 394
  Hydrophobic surface: 530.798  Hydrophilic surface: 183.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00163430
ASINEX-ZINC00784942