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IBS-ZINC02424776

 MMsINC code: MMs01859706
Type: Neutral
Formula: C19H29N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC(C)C)nc2NCCCOC
InChI:   InChI=1/C19H29N3O2S2/c1-6-19(4)10-13-14(11-24-19)26-17-15(13)16(20-8-7-9-23-5)21-18(22-17)25-12(2)3/h12H,6-11H2,1-5H3,(H,20,21,22)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=69.1677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.592 g/mol  logS: -6.59154  SlogP: 5.14797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498736  Sterimol/B1: 3.1864  Sterimol/B2: 3.19327  Sterimol/B3: 3.52408
  Sterimol/B4: 12.0095  Sterimol/L: 17.0101 
 
 Surface and Volume Properties
  Accessible surface: 688.483  Positive charged surface: 495.793  Negative charged surface: 187.688  Volume: 379.5
  Hydrophobic surface: 512.773  Hydrophilic surface: 175.71
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.