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ASINEX-ZINC04847977

 MMsINC code: MMs00378336
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccncc1)c1ccccc1
InChI:   InChI=1/C24H25N3O2S/c28-22(17-21-11-6-16-30-21)27(20-9-2-1-3-10-20)23(18-12-14-25-15-13-18)24(29)26-19-7-4-5-8-19/h1-3,6,9-16,19,23H,4-5,7-8,17H2,(H,26,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.75527  SlogP: 4.61437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156879  Sterimol/B1: 2.42184  Sterimol/B2: 3.3861  Sterimol/B3: 5.86487
  Sterimol/B4: 10.6601  Sterimol/L: 15.4781 
 
 Surface and Volume Properties
  Accessible surface: 678.087  Positive charged surface: 438.553  Negative charged surface: 239.534  Volume: 403.75
  Hydrophobic surface: 623.66  Hydrophilic surface: 54.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.