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IFLAB-ZINC05155223

 MMsINC code: MMs02076989
Type: Neutral
Formula: C11H12N4O2S2
SMILES:   s1ccnc1NC(=O)CSC=1NC(=O)C(C)=C(N=1)C
InChI:   InChI=1/C11H12N4O2S2/c1-6-7(2)13-11(15-9(6)17)19-5-8(16)14-10-12-3-4-18-10/h3-4H,5H2,1-2H3,(H,12,14,16)(H,13,15,17)

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Potential Energy
Epot(MMFF94)=17.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.375 g/mol  logS: -3.50535  SlogP: 1.5945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00792556  Sterimol/B1: 2.51206  Sterimol/B2: 2.51513  Sterimol/B3: 3.77212
  Sterimol/B4: 4.63438  Sterimol/L: 17.1045 
 
 Surface and Volume Properties
  Accessible surface: 508.573  Positive charged surface: 302.599  Negative charged surface: 205.974  Volume: 250.5
  Hydrophobic surface: 312.268  Hydrophilic surface: 196.305
 
 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.