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ENAMINE-ZINC02648215

 MMsINC code: MMs01273601
Type: Neutral
Formula: C11H15N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(C)C)n1N
InChI:   InChI=1/C11H15N5OS2/c1-7(2)13-9(17)6-19-11-15-14-10(16(11)12)8-4-3-5-18-8/h3-5,7H,6,12H2,1-2H3,(H,13,17)

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Potential Energy
Epot(MMFF94)=46.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.407 g/mol  logS: -4.72165  SlogP: 1.3371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225912  Sterimol/B1: 2.10558  Sterimol/B2: 3.62397  Sterimol/B3: 4.25786
  Sterimol/B4: 4.50419  Sterimol/L: 18.5002 
 
 Surface and Volume Properties
  Accessible surface: 535.869  Positive charged surface: 303.67  Negative charged surface: 232.199  Volume: 264.25
  Hydrophobic surface: 324.121  Hydrophilic surface: 211.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.