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PUBCHEM-ZINC00325631

 MMsINC code: MMs02654772
Type: Neutral
Formula: C12H18N4O2S
SMILES:   s1c(cnc1NC(=O)CN(CC=C)C(=O)N(C)C)C
InChI:   InChI=1/C12H18N4O2S/c1-5-6-16(12(18)15(3)4)8-10(17)14-11-13-7-9(2)19-11/h5,7H,1,6,8H2,2-4H3,(H,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.368 g/mol  logS: -1.66977  SlogP: 1.55962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772636  Sterimol/B1: 3.26879  Sterimol/B2: 3.81783  Sterimol/B3: 4.9913
  Sterimol/B4: 5.42708  Sterimol/L: 15.0655 
 
 Surface and Volume Properties
  Accessible surface: 525.036  Positive charged surface: 368.72  Negative charged surface: 156.315  Volume: 266.25
  Hydrophobic surface: 393.219  Hydrophilic surface: 131.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.