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ENAMINE-ZINC03383701

 MMsINC code: MMs01408732
Type: Neutral
Formula: C11H13N3OS3
SMILES:   s1c(nnc1SCC(=O)c1sccc1)NC(C)C
InChI:   InChI=1/C11H13N3OS3/c1-7(2)12-10-13-14-11(18-10)17-6-8(15)9-4-3-5-16-9/h3-5,7H,6H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=29.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.443 g/mol  logS: -5.30303  SlogP: 3.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215159  Sterimol/B1: 2.44243  Sterimol/B2: 4.11226  Sterimol/B3: 4.11248
  Sterimol/B4: 4.79621  Sterimol/L: 17.7833 
 
 Surface and Volume Properties
  Accessible surface: 534.274  Positive charged surface: 254.721  Negative charged surface: 279.552  Volume: 259.25
  Hydrophobic surface: 359.563  Hydrophilic surface: 174.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.