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ASINEX-ZINC00920117

 MMsINC code: MMs00220630
Type: Neutral
Formula: C27H33N3O2S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2C)C)CCc1cc(ccc1)C)NCC1OCCC1
InChI:   InChI=1/C27H33N3O2S/c1-18-6-4-7-21(13-18)9-10-30(27(33)28-16-23-8-5-11-32-23)17-22-15-24-20(3)12-19(2)14-25(24)29-26(22)31/h4,6-7,12-15,23H,5,8-11,16-17H2,1-3H3,(H,28,33)(H,29,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.646 g/mol  logS: -7.20382  SlogP: 5.23023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188088  Sterimol/B1: 2.39737  Sterimol/B2: 4.68468  Sterimol/B3: 7.76406
  Sterimol/B4: 9.30956  Sterimol/L: 17.4858 
 
 Surface and Volume Properties
  Accessible surface: 780.245  Positive charged surface: 495.559  Negative charged surface: 279.251  Volume: 464.375
  Hydrophobic surface: 642.356  Hydrophilic surface: 137.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.