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ASINEX-ZINC00931484

 MMsINC code: MMs00224884
Type: Neutral
Formula: C28H35N3O4S
SMILES:   S=C(N(Cc1cc2c(nc1O)c(cc(c2)C)C)CC1OCCC1)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C28H35N3O4S/c1-18-12-19(2)26-21(13-18)15-22(27(32)30-26)16-31(17-23-6-5-11-35-23)28(36)29-10-9-20-7-8-24(33-3)25(14-20)34-4/h7-8,12-15,23H,5-6,9-11,16-17H2,1-4H3,(H,29,36)(H,30,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.671 g/mol  logS: -6.51721  SlogP: 4.93901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101579  Sterimol/B1: 2.35131  Sterimol/B2: 2.71867  Sterimol/B3: 7.37439
  Sterimol/B4: 12.0429  Sterimol/L: 19.3536 
 
 Surface and Volume Properties
  Accessible surface: 863.082  Positive charged surface: 625.477  Negative charged surface: 232.996  Volume: 498
  Hydrophobic surface: 721.659  Hydrophilic surface: 141.423
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.