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ASINEX-ZINC04896931

 MMsINC code: MMs00398070
Type: Neutral
Formula: C23H29N3O3S
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccc(cc1)C(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H29N3O3S/c27-23(26-16-14-25(15-17-26)18-19-6-2-1-3-7-19)20-10-12-22(13-11-20)30(28,29)24-21-8-4-5-9-21/h1-3,6-7,10-13,21,24H,4-5,8-9,14-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -4.03355  SlogP: 3.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533035  Sterimol/B1: 3.03181  Sterimol/B2: 3.42416  Sterimol/B3: 5.29482
  Sterimol/B4: 6.06015  Sterimol/L: 21.215 
 
 Surface and Volume Properties
  Accessible surface: 715.458  Positive charged surface: 469.349  Negative charged surface: 246.108  Volume: 411.25
  Hydrophobic surface: 601.329  Hydrophilic surface: 114.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00398071
ASINEX-ZINC04896931