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CHEMDIV-ZINC02468459

 MMsINC code: MMs00878848
Type: Neutral
Formula: C25H24N2O4S
SMILES:   s1cccc1CNC(=O)C1C2N(CCc3cc(OC)c(OC)cc23)C(=O)c2c1cccc2
InChI:   InChI=1/C25H24N2O4S/c1-30-20-12-15-9-10-27-23(19(15)13-21(20)31-2)22(17-7-3-4-8-18(17)25(27)29)24(28)26-14-16-6-5-11-32-16/h3-8,11-13,22-23H,9-10,14H2,1-2H3,(H,26,28)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.543 g/mol  logS: -5.28312  SlogP: 4.28037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114401  Sterimol/B1: 2.48575  Sterimol/B2: 2.78708  Sterimol/B3: 5.02057
  Sterimol/B4: 11.8075  Sterimol/L: 15.0581 
 
 Surface and Volume Properties
  Accessible surface: 675.289  Positive charged surface: 425.893  Negative charged surface: 249.395  Volume: 413.875
  Hydrophobic surface: 595.857  Hydrophilic surface: 79.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.