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CHEMSTAR-ZINC04109625

MMsINC code: MMs01103956

Type: Neutral
Formula: C25H27N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)COc2ccc(cc2)CC)cc1
InChI:   InChI=1/C25H27N3O3S/c1-2-19-5-11-22(12-6-19)31-18-24(29)26-20-7-9-21(10-8-20)27-13-15-28(16-14-27)25(30)23-4-3-17-32-23/h3-12,17H,2,13-16,18H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=215.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -6.13823  SlogP: 4.29037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227583  Sterimol/B1: 2.23557  Sterimol/B2: 4.61999  Sterimol/B3: 5.17233
  Sterimol/B4: 5.66529  Sterimol/L: 24.8284 
 
 Surface and Volume Properties
  Accessible surface: 767.794  Positive charged surface: 470.961  Negative charged surface: 296.833  Volume: 427.875
  Hydrophobic surface: 644.774  Hydrophilic surface: 123.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.