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ASINEX-ZINC04952740

 MMsINC code: MMs00411925
Type: Neutral
Formula: C19H21N3O3S
SMILES:   s1c2CCCCc2c2c1N=C(NCCO)N(C2=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H21N3O3S/c1-25-13-8-6-12(7-9-13)22-18(24)16-14-4-2-3-5-15(14)26-17(16)21-19(22)20-10-11-23/h6-9,23H,2-5,10-11H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -4.6522  SlogP: 2.86524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572843  Sterimol/B1: 2.09455  Sterimol/B2: 2.70035  Sterimol/B3: 4.71966
  Sterimol/B4: 9.80065  Sterimol/L: 16.6514 
 
 Surface and Volume Properties
  Accessible surface: 628.116  Positive charged surface: 459.13  Negative charged surface: 168.986  Volume: 343.25
  Hydrophobic surface: 529.858  Hydrophilic surface: 98.258
 
 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.