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ASINEX-ZINC00864034

 MMsINC code: MMs00198578
Type: Neutral
Formula: C19H21N5O3S
SMILES:   S(CC(=O)N\N=C\c1oc(cc1)C)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C19H21N5O3S/c1-4-24-18(14-6-9-15(26-3)10-7-14)22-23-19(24)28-12-17(25)21-20-11-16-8-5-13(2)27-16/h5-11H,4,12H2,1-3H3,(H,21,25)/b20-11+

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Potential Energy
Epot(MMFF94)=108.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -6.80845  SlogP: 3.38382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00687413  Sterimol/B1: 2.14081  Sterimol/B2: 2.51601  Sterimol/B3: 3.72715
  Sterimol/B4: 6.81834  Sterimol/L: 24.6075 
 
 Surface and Volume Properties
  Accessible surface: 719.767  Positive charged surface: 452.837  Negative charged surface: 266.93  Volume: 371.5
  Hydrophobic surface: 520.24  Hydrophilic surface: 199.527
 
 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.