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ENAMINE-ZINC05017475

 MMsINC code: MMs01575228
Type: Neutral
Formula: C11H13N5O2S2
SMILES:   s1cccc1-c1nc(SC(C(=O)NC(=O)NC)C)[nH]n1
InChI:   InChI=1/C11H13N5O2S2/c1-6(9(17)14-10(18)12-2)20-11-13-8(15-16-11)7-4-3-5-19-7/h3-6H,1-2H3,(H,13,15,16)(H2,12,14,17,18)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=28.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.39 g/mol  logS: -4.64304  SlogP: 1.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285145  Sterimol/B1: 2.26191  Sterimol/B2: 4.13644  Sterimol/B3: 4.7945
  Sterimol/B4: 5.38199  Sterimol/L: 17.4873 
 
 Surface and Volume Properties
  Accessible surface: 542.609  Positive charged surface: 324.455  Negative charged surface: 218.154  Volume: 264.25
  Hydrophobic surface: 306.855  Hydrophilic surface: 235.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.