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ASINEX-ZINC00922006

 MMsINC code: MMs00221651
Type: Neutral
Formula: C29H32N2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)c1cc(ccc1)C(=O)
C
InChI:   InChI=1/C29H32N2O4S/c1-20(32)22-8-6-11-24(18-22)31(27(33)19-26-12-7-17-36-26)28(21-13-15-25(35-2)16-14-21)29(34)30-23-9-4-3-5-10-23/h6-8,11-18,23,28H,3-5,9-10,19H2,1-2H3,(H,30,34)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.651 g/mol  logS: -6.89128  SlogP: 5.82067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112926  Sterimol/B1: 4.50055  Sterimol/B2: 4.75  Sterimol/B3: 7.11819
  Sterimol/B4: 9.67325  Sterimol/L: 17.4778 
 
 Surface and Volume Properties
  Accessible surface: 792.721  Positive charged surface: 517.714  Negative charged surface: 275.007  Volume: 484.5
  Hydrophobic surface: 718.002  Hydrophilic surface: 74.719
 
 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.