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ASINEX-ZINC01224985

 MMsINC code: MMs00233062
Type: Neutral
Formula: C27H33N3O3S
SMILES:   S=C(N(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCCC1)NC(C)c1ccccc1
InChI:   InChI=1/C27H33N3O3S/c1-18(19-10-6-4-7-11-19)28-27(34)30(22-12-8-5-9-13-22)17-21-14-20-15-24(32-2)25(33-3)16-23(20)29-26(21)31/h4,6-7,10-11,14-16,18,22H,5,8-9,12-13,17H2,1-3H3,(H,28,34)(H,29,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.645 g/mol  logS: -6.92468  SlogP: 6.0899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118093  Sterimol/B1: 2.0601  Sterimol/B2: 4.87547  Sterimol/B3: 6.27594
  Sterimol/B4: 8.87436  Sterimol/L: 18.8957 
 
 Surface and Volume Properties
  Accessible surface: 759.042  Positive charged surface: 529.17  Negative charged surface: 227.046  Volume: 469.125
  Hydrophobic surface: 644.659  Hydrophilic surface: 114.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.