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IBS-ZINC05215457

 MMsINC code: MMs01931745
Type: Neutral
Formula: C16H23N3O2S2
SMILES:   s1c2c(CC(OC2)(C)C)c2c1nc(SCC)nc2NCC(O)C
InChI:   InChI=1/C16H23N3O2S2/c1-5-22-15-18-13(17-7-9(2)20)12-10-6-16(3,4)21-8-11(10)23-14(12)19-15/h9,20H,5-8H2,1-4H3,(H,17,18,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.511 g/mol  logS: -5.84282  SlogP: 3.71367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558471  Sterimol/B1: 3.16513  Sterimol/B2: 3.2844  Sterimol/B3: 4.98922
  Sterimol/B4: 8.31624  Sterimol/L: 15.9681 
 
 Surface and Volume Properties
  Accessible surface: 604.077  Positive charged surface: 401.918  Negative charged surface: 196.783  Volume: 328.5
  Hydrophobic surface: 386.061  Hydrophilic surface: 218.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.