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ASINEX-ZINC00784327

 MMsINC code: MMs00163005
Type: Neutral
Formula: C23H29N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)N)c1cc(C)c(cc1)C)
C
InChI:   InChI=1/C23H29N3O4S/c1-16-4-9-21(14-17(16)2)26(31(3,29)30)15-18-5-7-20(8-6-18)23(28)25-12-10-19(11-13-25)22(24)27/h4-9,14,19H,10-13,15H2,1-3H3,(H2,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.568 g/mol  logS: -4.64174  SlogP: 2.87354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119757  Sterimol/B1: 1.98084  Sterimol/B2: 2.68408  Sterimol/B3: 5.56474
  Sterimol/B4: 9.58784  Sterimol/L: 15.5814 
 
 Surface and Volume Properties
  Accessible surface: 691.245  Positive charged surface: 441.412  Negative charged surface: 249.832  Volume: 416.75
  Hydrophobic surface: 505.849  Hydrophilic surface: 185.396
 
 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.