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ASINEX-ZINC00895791

 MMsINC code: MMs00211212
Type: Neutral
Formula: C26H31N3O5S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)Cc1ccc(OC)cc1)NCC1OCCC1
InChI:   InChI=1/C26H31N3O5S/c1-31-20-8-6-17(7-9-20)15-29(26(35)27-14-21-5-4-10-34-21)16-19-11-18-12-23(32-2)24(33-3)13-22(18)28-25(19)30/h6-9,11-13,21H,4-5,10,14-16H2,1-3H3,(H,27,35)(H,28,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.616 g/mol  logS: -6.20022  SlogP: 3.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101361  Sterimol/B1: 2.01821  Sterimol/B2: 4.06121  Sterimol/B3: 5.09332
  Sterimol/B4: 12.8911  Sterimol/L: 19.4632 
 
 Surface and Volume Properties
  Accessible surface: 799.576  Positive charged surface: 592.749  Negative charged surface: 206.828  Volume: 471.375
  Hydrophobic surface: 649.601  Hydrophilic surface: 149.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.