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IFLAB-ZINC05255638

 MMsINC code: MMs02085479
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C#N)c1NC(=O)c1ccc(SC)cc1
InChI:   InChI=1/C18H17N3O3S2/c1-24-18(23)21-8-7-13-14(9-19)17(26-15(13)10-21)20-16(22)11-3-5-12(25-2)6-4-11/h3-6H,7-8,10H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=68.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -5.14596  SlogP: 3.98485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245136  Sterimol/B1: 2.42808  Sterimol/B2: 2.73274  Sterimol/B3: 4.74402
  Sterimol/B4: 7.33468  Sterimol/L: 20.6507 
 
 Surface and Volume Properties
  Accessible surface: 638.487  Positive charged surface: 380.874  Negative charged surface: 257.613  Volume: 344.75
  Hydrophobic surface: 453.476  Hydrophilic surface: 185.011
 
 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.