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ASINEX-ZINC04520793

 MMsINC code: MMs00348460
Type: Neutral
Formula: C9H10N4OS3
SMILES:   s1c(nnc1SC(C(=O)Nc1sccn1)C)C
InChI:   InChI=1/C9H10N4OS3/c1-5(16-9-13-12-6(2)17-9)7(14)11-8-10-3-4-15-8/h3-5H,1-2H3,(H,10,11,14)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.404 g/mol  logS: -4.13179  SlogP: 2.42232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031732  Sterimol/B1: 2.53024  Sterimol/B2: 3.37746  Sterimol/B3: 3.86236
  Sterimol/B4: 4.10007  Sterimol/L: 16.8536 
 
 Surface and Volume Properties
  Accessible surface: 486.879  Positive charged surface: 242.551  Negative charged surface: 244.328  Volume: 234.125
  Hydrophobic surface: 328.989  Hydrophilic surface: 157.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.