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IBS-ZINC02434128

 MMsINC code: MMs01862878
Type: Neutral
Formula: C18H27N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC(C)C)nc2NCCOC
InChI:   InChI=1/C18H27N3O2S2/c1-6-18(4)9-12-13(10-23-18)25-16-14(12)15(19-7-8-22-5)20-17(21-16)24-11(2)3/h11H,6-10H2,1-5H3,(H,19,20,21)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=76.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.565 g/mol  logS: -6.38977  SlogP: 4.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516466  Sterimol/B1: 3.20758  Sterimol/B2: 3.39242  Sterimol/B3: 3.5412
  Sterimol/B4: 9.38193  Sterimol/L: 17.23 
 
 Surface and Volume Properties
  Accessible surface: 646.931  Positive charged surface: 460.689  Negative charged surface: 180.824  Volume: 362.5
  Hydrophobic surface: 474.573  Hydrophilic surface: 172.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.