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PUBCHEM-ZINC01713376

 MMsINC code: MMs02819137
Type: Neutral
Formula: C10H14N4O2S
SMILES:   S(C(C)C)c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C10H14N4O2S/c1-5(2)17-9-11-6-7(12-9)13(3)10(16)14(4)8(6)15/h5H,1-4H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.314 g/mol  logS: -3.07188  SlogP: 1.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396874  Sterimol/B1: 2.3914  Sterimol/B2: 3.79309  Sterimol/B3: 3.91763
  Sterimol/B4: 4.99943  Sterimol/L: 13.894 
 
 Surface and Volume Properties
  Accessible surface: 449.026  Positive charged surface: 319.297  Negative charged surface: 129.729  Volume: 226.75
  Hydrophobic surface: 254.565  Hydrophilic surface: 194.461
 
 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.