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PUBCHEM-ZINC05116634

 MMsINC code: MMs03204354
Type: Neutral
Formula: C10H14N6O2S
SMILES:   S(CCn1c2c(nc1)N(C)C(=O)N(C)C2=O)C(N)=N
InChI:   InChI=1/C10H14N6O2S/c1-14-7-6(8(17)15(2)10(14)18)16(5-13-7)3-4-19-9(11)12/h5H,3-4H2,1-2H3,(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-37.3838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.328 g/mol  logS: -2.21549  SlogP: 0.41797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874064  Sterimol/B1: 2.82221  Sterimol/B2: 3.56947  Sterimol/B3: 4.51849
  Sterimol/B4: 6.31736  Sterimol/L: 14.7715 
 
 Surface and Volume Properties
  Accessible surface: 491.132  Positive charged surface: 369.784  Negative charged surface: 121.348  Volume: 242.75
  Hydrophobic surface: 245.949  Hydrophilic surface: 245.183
 
 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.