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CHEMDIV-ZINC06767568

 MMsINC code: MMs01017187
Type: Neutral
Formula: C10H12N4OS3
SMILES:   s1c(nnc1SCC)NC(=O)Cc1nc(sc1)C
InChI:   InChI=1/C10H12N4OS3/c1-3-16-10-14-13-9(18-10)12-8(15)4-7-5-17-6(2)11-7/h5H,3-4H2,1-2H3,(H,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.431 g/mol  logS: -4.31974  SlogP: 2.59619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267517  Sterimol/B1: 3.22069  Sterimol/B2: 3.26927  Sterimol/B3: 3.72068
  Sterimol/B4: 5.73386  Sterimol/L: 16.668 
 
 Surface and Volume Properties
  Accessible surface: 536.367  Positive charged surface: 284.505  Negative charged surface: 251.862  Volume: 252.75
  Hydrophobic surface: 372.083  Hydrophilic surface: 164.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.