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ASINEX-ZINC04133122

 MMsINC code: MMs00308951
Type: Neutral
Formula: C19H28N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCO)NCCCN(C)C
InChI:   InChI=1/C19H28N4O3S/c1-22(2)8-4-7-20-19(27)23(9-10-24)13-15-11-14-5-6-16(26-3)12-17(14)21-18(15)25/h5-6,11-12,24H,4,7-10,13H2,1-3H3,(H,20,27)(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.524 g/mol  logS: -3.53366  SlogP: 1.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721253  Sterimol/B1: 2.26267  Sterimol/B2: 2.62833  Sterimol/B3: 6.6736
  Sterimol/B4: 8.6191  Sterimol/L: 20.5184 
 
 Surface and Volume Properties
  Accessible surface: 685.164  Positive charged surface: 547.649  Negative charged surface: 137.515  Volume: 378.25
  Hydrophobic surface: 526.108  Hydrophilic surface: 159.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00308952
ASINEX-ZINC04133122