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ASINEX-ZINC01339762

 MMsINC code: MMs00239352
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(C(=O)C1CC1)Cc1ccccc1
InChI:   InChI=1/C22H23N3O2S/c26-20-19-16-8-4-5-9-17(16)28-21(19)24-18(23-20)13-25(22(27)15-10-11-15)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.38861  SlogP: 4.10544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626212  Sterimol/B1: 3.10621  Sterimol/B2: 3.37415  Sterimol/B3: 4.6301
  Sterimol/B4: 7.96308  Sterimol/L: 18.0634 
 
 Surface and Volume Properties
  Accessible surface: 650.028  Positive charged surface: 407.453  Negative charged surface: 242.576  Volume: 372.25
  Hydrophobic surface: 515.134  Hydrophilic surface: 134.894
 
 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.