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IFLAB-ZINC04392795

 MMsINC code: MMs02051622
Type: Neutral
Formula: C23H25N3O3S
SMILES:   s1c(nc(C)c1CCNC(=O)C(=O)Nc1ccc(OCC)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O3S/c1-4-29-19-11-9-18(10-12-19)26-22(28)21(27)24-14-13-20-16(3)25-23(30-20)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3,(H,24,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.46202  SlogP: 4.12301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137754  Sterimol/B1: 3.16012  Sterimol/B2: 3.56743  Sterimol/B3: 3.84751
  Sterimol/B4: 5.70865  Sterimol/L: 26.7693 
 
 Surface and Volume Properties
  Accessible surface: 765.478  Positive charged surface: 475.033  Negative charged surface: 290.445  Volume: 407
  Hydrophobic surface: 622.64  Hydrophilic surface: 142.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.