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ASINEX-ZINC00922038

 MMsINC code: MMs00221675
Type: Neutral
Formula: C29H34N2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)Cc1ccc(OC)cc1
InChI:   InChI=1/C29H34N2O4S/c1-34-24-14-10-21(11-15-24)20-31(27(32)19-26-9-6-18-36-26)28(22-12-16-25(35-2)17-13-22)29(33)30-23-7-4-3-5-8-23/h6,9-18,23,28H,3-5,7-8,19-20H2,1-2H3,(H,30,33)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.667 g/mol  logS: -6.57343  SlogP: 5.88867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290615  Sterimol/B1: 1.9836  Sterimol/B2: 4.21818  Sterimol/B3: 8.17915
  Sterimol/B4: 11.105  Sterimol/L: 18.3601 
 
 Surface and Volume Properties
  Accessible surface: 802.717  Positive charged surface: 554.39  Negative charged surface: 248.327  Volume: 493.5
  Hydrophobic surface: 740.178  Hydrophilic surface: 62.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.