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ASINEX-ZINC04951677

 MMsINC code: MMs00411628
Type: Neutral
Formula: C19H21N5O3S
SMILES:   S(CC(=O)N\N=C(/C)\c1occc1)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C19H21N5O3S/c1-4-24-18(14-7-9-15(26-3)10-8-14)22-23-19(24)28-12-17(25)21-20-13(2)16-6-5-11-27-16/h5-11H,4,12H2,1-3H3,(H,21,25)/b20-13+

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Potential Energy
Epot(MMFF94)=114.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -6.80122  SlogP: 3.4655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00767385  Sterimol/B1: 2.15064  Sterimol/B2: 2.49722  Sterimol/B3: 3.4562
  Sterimol/B4: 7.02784  Sterimol/L: 24.5058 
 
 Surface and Volume Properties
  Accessible surface: 696.839  Positive charged surface: 420.927  Negative charged surface: 275.912  Volume: 369.125
  Hydrophobic surface: 533.409  Hydrophilic surface: 163.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.