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ASINEX-ZINC00919743

 MMsINC code: MMs00220485
Type: Neutral
Formula: C18H19N5O3S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)CC)cc1)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C18H19N5O3S/c1-3-15(24)19-12-6-8-13(9-7-12)20-16(25)11-27-18-22-21-17(23(18)2)14-5-4-10-26-14/h4-10H,3,11H2,1-2H3,(H,19,24)(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -6.16129  SlogP: 3.5136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195948  Sterimol/B1: 2.36655  Sterimol/B2: 3.93846  Sterimol/B3: 4.14492
  Sterimol/B4: 4.93863  Sterimol/L: 24.0576 
 
 Surface and Volume Properties
  Accessible surface: 671.638  Positive charged surface: 414.723  Negative charged surface: 256.915  Volume: 351.25
  Hydrophobic surface: 487.21  Hydrophilic surface: 184.428
 
 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.