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ASINEX-ZINC04160448

 MMsINC code: MMs00311898
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)C1CCCCC1)NC
InChI:   InChI=1/C19H23N3O3S/c1-20-19(26)22(14-5-3-2-4-6-14)10-13-7-12-8-16-17(25-11-24-16)9-15(12)21-18(13)23/h7-9,14H,2-6,10-11H2,1H3,(H,20,26)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -5.0124  SlogP: 2.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902245  Sterimol/B1: 2.50235  Sterimol/B2: 3.03713  Sterimol/B3: 4.63835
  Sterimol/B4: 9.38639  Sterimol/L: 15.4368 
 
 Surface and Volume Properties
  Accessible surface: 594.401  Positive charged surface: 431.13  Negative charged surface: 163.271  Volume: 344.75
  Hydrophobic surface: 437.115  Hydrophilic surface: 157.286
 
 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.