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CHEMSTAR-ZINC01311620

 MMsINC code: MMs01078266
Type: Neutral
Formula: C26H29N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc(OC(CC)C)cc2)cc1
InChI:   InChI=1/C26H29N3O3S/c1-3-19(2)32-23-12-6-20(7-13-23)25(30)27-21-8-10-22(11-9-21)28-14-16-29(17-15-28)26(31)24-5-4-18-33-24/h4-13,18-19H,3,14-17H2,1-2H3,(H,27,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.602 g/mol  logS: -5.97884  SlogP: 5.1401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260453  Sterimol/B1: 2.06151  Sterimol/B2: 4.60526  Sterimol/B3: 4.95721
  Sterimol/B4: 5.57116  Sterimol/L: 24.3043 
 
 Surface and Volume Properties
  Accessible surface: 785.876  Positive charged surface: 477.851  Negative charged surface: 308.024  Volume: 445.875
  Hydrophobic surface: 656.103  Hydrophilic surface: 129.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.