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NCID-ZINC01596746

 MMsINC code: MMs02250689
Type: Neutral
Formula: C12H16N4O3S2
SMILES:   S(=O)(=O)(NNC(=S)NCC=C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H16N4O3S2/c1-3-8-13-12(20)15-16-21(18,19)11-6-4-10(5-7-11)14-9(2)17/h3-7,16H,1,8H2,2H3,(H,14,17)(H2,13,15,20)

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Potential Energy
Epot(MMFF94)=67.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.417 g/mol  logS: -3.37196  SlogP: 0.4884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315902  Sterimol/B1: 2.50332  Sterimol/B2: 4.53033  Sterimol/B3: 4.71973
  Sterimol/B4: 5.0075  Sterimol/L: 19.0992 
 
 Surface and Volume Properties
  Accessible surface: 571.763  Positive charged surface: 290.625  Negative charged surface: 281.138  Volume: 285.875
  Hydrophobic surface: 289.291  Hydrophilic surface: 282.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.