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ASINEX-ZINC04130576

 MMsINC code: MMs00307820
Type: Neutral
Formula: C16H18N6O2S2
SMILES:   S(CC(=O)N)c1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C16H18N6O2S2/c1-10-6-11(2)19-15(18-10)25-9-14-20-21-16(26-8-13(17)23)22(14)7-12-4-3-5-24-12/h3-6H,7-9H2,1-2H3,(H2,17,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.492 g/mol  logS: -6.05106  SlogP: 2.72874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639453  Sterimol/B1: 2.294  Sterimol/B2: 2.50659  Sterimol/B3: 5.43019
  Sterimol/B4: 8.78134  Sterimol/L: 18.9452 
 
 Surface and Volume Properties
  Accessible surface: 650.643  Positive charged surface: 389.937  Negative charged surface: 260.706  Volume: 350
  Hydrophobic surface: 414.63  Hydrophilic surface: 236.013
 
 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.