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ASINEX-ZINC00879729

 MMsINC code: MMs00205330
Type: Neutral
Formula: C24H27N3O4S
SMILES:   S=C(Nc1ccc(OC)cc1)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CC1OCCC1
InChI:   InChI=1/C24H27N3O4S/c1-29-19-9-6-18(7-10-19)25-24(32)27(15-21-4-3-11-31-21)14-17-12-16-5-8-20(30-2)13-22(16)26-23(17)28/h5-10,12-13,21H,3-4,11,14-15H2,1-2H3,(H,25,32)(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.563 g/mol  logS: -6.2058  SlogP: 3.9173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13077  Sterimol/B1: 2.37597  Sterimol/B2: 4.00106  Sterimol/B3: 5.48271
  Sterimol/B4: 9.3115  Sterimol/L: 18.6674 
 
 Surface and Volume Properties
  Accessible surface: 716.438  Positive charged surface: 515.649  Negative charged surface: 200.789  Volume: 422.875
  Hydrophobic surface: 597.501  Hydrophilic surface: 118.937
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.