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CHEMSTAR-ZINC01105225

 MMsINC code: MMs01077403
Type: Neutral
Formula: C25H27N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2cc(OC(C)C)ccc2)cc1
InChI:   InChI=1/C25H27N3O3S/c1-18(2)31-22-6-3-5-19(17-22)24(29)26-20-8-10-21(11-9-20)27-12-14-28(15-13-27)25(30)23-7-4-16-32-23/h3-11,16-18H,12-15H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -5.77707  SlogP: 4.75  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306127  Sterimol/B1: 3.43365  Sterimol/B2: 3.72332  Sterimol/B3: 4.29969
  Sterimol/B4: 6.12854  Sterimol/L: 24.2639 
 
 Surface and Volume Properties
  Accessible surface: 759.316  Positive charged surface: 453.491  Negative charged surface: 305.826  Volume: 430.5
  Hydrophobic surface: 627.809  Hydrophilic surface: 131.507
 
 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.