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ASINEX-ZINC04399732

 MMsINC code: MMs00332768
Type: Ionized
Formula: C24H28N3O2S+
SMILES:   s1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(=O)N1CC[NH+](CC1)C1CCCC1
InChI:   InChI=1/C24H27N3O2S/c28-22(18-6-2-1-3-7-18)17-27-20-10-15-30-23(20)16-21(27)24(29)26-13-11-25(12-14-26)19-8-4-5-9-19/h1-3,6-7,10,15-16,19H,4-5,8-9,11-14,17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -4.46191  SlogP: 3.1354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184429  Sterimol/B1: 2.5325  Sterimol/B2: 4.60455  Sterimol/B3: 4.78472
  Sterimol/B4: 11.5718  Sterimol/L: 14.6027 
 
 Surface and Volume Properties
  Accessible surface: 678.603  Positive charged surface: 428.337  Negative charged surface: 250.266  Volume: 414.375
  Hydrophobic surface: 625.376  Hydrophilic surface: 53.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00332767
ASINEX-ZINC04399732