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ASINEX-ZINC00785374

 MMsINC code: MMs00163552
Type: Neutral
Formula: C23H29N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C23H29N3O4S/c1-17(2)18-8-10-20(11-9-18)26(31(29,30)21-6-4-3-5-7-21)16-22(27)25-14-12-19(13-15-25)23(24)28/h3-11,17,19H,12-16H2,1-2H3,(H2,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.568 g/mol  logS: -5.28066  SlogP: 2.7292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117665  Sterimol/B1: 3.71377  Sterimol/B2: 3.72488  Sterimol/B3: 4.3732
  Sterimol/B4: 11.1102  Sterimol/L: 16.1708 
 
 Surface and Volume Properties
  Accessible surface: 724.512  Positive charged surface: 459.763  Negative charged surface: 264.749  Volume: 420.375
  Hydrophobic surface: 521.677  Hydrophilic surface: 202.835
 
 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: no related molecules available.