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ASINEX-ZINC00807663

 MMsINC code: MMs00173606
Type: Neutral
Formula: C24H25N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C24H25N3O3S/c1-2-30-21-11-5-18(6-12-21)23(28)25-19-7-9-20(10-8-19)26-13-15-27(16-14-26)24(29)22-4-3-17-31-22/h3-12,17H,2,13-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.548 g/mol  logS: -5.44986  SlogP: 4.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387674  Sterimol/B1: 3.47  Sterimol/B2: 4.20322  Sterimol/B3: 4.9268
  Sterimol/B4: 4.94187  Sterimol/L: 23.6345 
 
 Surface and Volume Properties
  Accessible surface: 736.746  Positive charged surface: 443.815  Negative charged surface: 292.931  Volume: 412.75
  Hydrophobic surface: 621.793  Hydrophilic surface: 114.953
 
 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.