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ASINEX-ZINC00864044

 MMsINC code: MMs00198583
Type: Neutral
Formula: C18H19N5O3S
SMILES:   S(CC(=O)N\N=C\c1occc1)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H19N5O3S/c1-3-23-17(13-6-8-14(25-2)9-7-13)21-22-18(23)27-12-16(24)20-19-11-15-5-4-10-26-15/h4-11H,3,12H2,1-2H3,(H,20,24)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -6.49506  SlogP: 3.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00674141  Sterimol/B1: 2.16806  Sterimol/B2: 2.49127  Sterimol/B3: 3.44004
  Sterimol/B4: 7.01179  Sterimol/L: 24.5354 
 
 Surface and Volume Properties
  Accessible surface: 687.607  Positive charged surface: 416.42  Negative charged surface: 271.187  Volume: 353.75
  Hydrophobic surface: 487.188  Hydrophilic surface: 200.419
 
 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.