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ASINEX-ZINC04959457

 MMsINC code: MMs00413596
Type: Neutral
Formula: C24H25NO3S
SMILES:   S1CC(Oc2cc(ccc2)C2Nc3c(cc(cc3)C(OCC)=O)C3C2CC=C3)C1
InChI:   InChI=1/C24H25NO3S/c1-2-27-24(26)16-9-10-22-21(12-16)19-7-4-8-20(19)23(25-22)15-5-3-6-17(11-15)28-18-13-29-14-18/h3-7,9-12,18-20,23,25H,2,8,13-14H2,1H3/t19-,20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -5.52062  SlogP: 5.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131168  Sterimol/B1: 4.35784  Sterimol/B2: 4.76523  Sterimol/B3: 5.80399
  Sterimol/B4: 7.72839  Sterimol/L: 17.0104 
 
 Surface and Volume Properties
  Accessible surface: 689.192  Positive charged surface: 362.438  Negative charged surface: 242.141  Volume: 391.25
  Hydrophobic surface: 481.609  Hydrophilic surface: 207.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.