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ASINEX-ZINC04519885

 MMsINC code: MMs00347755
Type: Neutral
Formula: C16H17N3O3S
SMILES:   S(C)C1=NC(=O)C2=C(NC(=O)CC2c2ccc(OC)cc2)N1C
InChI:   InChI=1/C16H17N3O3S/c1-19-14-13(15(21)18-16(19)23-3)11(8-12(20)17-14)9-4-6-10(22-2)7-5-9/h4-7,11H,8H2,1-3H3,(H,17,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -3.93044  SlogP: 1.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246336  Sterimol/B1: 2.35795  Sterimol/B2: 4.18923  Sterimol/B3: 5.917
  Sterimol/B4: 6.43653  Sterimol/L: 14.9766 
 
 Surface and Volume Properties
  Accessible surface: 542.817  Positive charged surface: 353.722  Negative charged surface: 189.096  Volume: 296.375
  Hydrophobic surface: 389.308  Hydrophilic surface: 153.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.