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ASINEX-ZINC01339758

 MMsINC code: MMs00239350
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(Cc1ccccc1)C(=O)C
InChI:   InChI=1/C20H21N3O2S/c1-13(24)23(11-14-7-3-2-4-8-14)12-17-21-19(25)18-15-9-5-6-10-16(15)26-20(18)22-17/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.08711  SlogP: 3.71534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800591  Sterimol/B1: 2.03527  Sterimol/B2: 2.75766  Sterimol/B3: 5.91061
  Sterimol/B4: 6.17334  Sterimol/L: 18.4123 
 
 Surface and Volume Properties
  Accessible surface: 617.075  Positive charged surface: 382.626  Negative charged surface: 234.449  Volume: 346.875
  Hydrophobic surface: 513.781  Hydrophilic surface: 103.294
 
 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.