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ASINEX-ZINC04160505

 MMsINC code: MMs00311972
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S=C(NC1CCCCC1)N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCO
InChI:   InChI=1/C21H27N3O4S/c25-7-6-24(21(29)22-16-4-2-1-3-5-16)13-15-10-14-11-18-19(28-9-8-27-18)12-17(14)23-20(15)26/h10-12,16,25H,1-9,13H2,(H,22,29)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -5.10436  SlogP: 2.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061271  Sterimol/B1: 3.19247  Sterimol/B2: 4.42965  Sterimol/B3: 4.90054
  Sterimol/B4: 6.87404  Sterimol/L: 17.5933 
 
 Surface and Volume Properties
  Accessible surface: 662.725  Positive charged surface: 501.027  Negative charged surface: 161.699  Volume: 388.625
  Hydrophobic surface: 507.064  Hydrophilic surface: 155.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.