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ASINEX-ZINC00624766

 MMsINC code: MMs00142280
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2cc(NC(=O)CCC)ccc2nc1SCC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C21H23N3O2S2/c1-4-6-18(25)22-15-9-10-16-17(11-15)28-21(23-16)27-12-19(26)24-20-13(2)7-5-8-14(20)3/h5,7-11H,4,6,12H2,1-3H3,(H,22,25)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -6.93694  SlogP: 5.38254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227199  Sterimol/B1: 2.49328  Sterimol/B2: 4.11932  Sterimol/B3: 4.47475
  Sterimol/B4: 4.90435  Sterimol/L: 23.7804 
 
 Surface and Volume Properties
  Accessible surface: 722.681  Positive charged surface: 430.025  Negative charged surface: 292.656  Volume: 388.625
  Hydrophobic surface: 572.458  Hydrophilic surface: 150.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.