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ENAMINE-ZINC06376445

 MMsINC code: MMs01662528
Type: Neutral
Formula: C12H15N3O2S2
SMILES:   S1C(CC(O)=O)C(=NN=C1NC(C)C)c1sccc1
InChI:   InChI=1/C12H15N3O2S2/c1-7(2)13-12-15-14-11(8-4-3-5-18-8)9(19-12)6-10(16)17/h3-5,7,9H,6H2,1-2H3,(H,13,15)(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=37.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.403 g/mol  logS: -3.69935  SlogP: 2.3963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778343  Sterimol/B1: 2.08723  Sterimol/B2: 3.95021  Sterimol/B3: 5.38726
  Sterimol/B4: 6.86135  Sterimol/L: 14.9876 
 
 Surface and Volume Properties
  Accessible surface: 511.653  Positive charged surface: 267.147  Negative charged surface: 244.506  Volume: 265.625
  Hydrophobic surface: 302.162  Hydrophilic surface: 209.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01662529
ENAMINE-ZINC06376445