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IBS-ZINC02412378

 MMsINC code: MMs01855629
Type: Neutral
Formula: C17H25N3O2S2
SMILES:   s1c2c(CC(OC2)(C)C)c2c1nc(SC(C)C)nc2NCC(O)C
InChI:   InChI=1/C17H25N3O2S2/c1-9(2)23-16-19-14(18-7-10(3)21)13-11-6-17(4,5)22-8-12(11)24-15(13)20-16/h9-10,21H,6-8H2,1-5H3,(H,18,19,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=72.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.538 g/mol  logS: -6.17003  SlogP: 4.10217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063409  Sterimol/B1: 2.56211  Sterimol/B2: 4.16443  Sterimol/B3: 4.65113
  Sterimol/B4: 8.50201  Sterimol/L: 15.9177 
 
 Surface and Volume Properties
  Accessible surface: 624.013  Positive charged surface: 408.175  Negative charged surface: 210.473  Volume: 343.5
  Hydrophobic surface: 391.294  Hydrophilic surface: 232.719
 
 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.