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ASINEX-ZINC00845555

 MMsINC code: MMs00189761
Type: Neutral
Formula: C8H12N4O2S
SMILES:   S=C1NC2N(C)C(=O)N(C)C(=O)C2N1C
InChI:   InChI=1/C8H12N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h4-5H,1-3H3,(H,9,15)/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.07167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.276 g/mol  logS: -1.31945  SlogP: -0.9752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154791  Sterimol/B1: 3.597  Sterimol/B2: 3.88589  Sterimol/B3: 4.71353
  Sterimol/B4: 4.99619  Sterimol/L: 10.4966 
 
 Surface and Volume Properties
  Accessible surface: 396.087  Positive charged surface: 288.609  Negative charged surface: 107.477  Volume: 197.375
  Hydrophobic surface: 242.083  Hydrophilic surface: 154.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.