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IBS-ZINC02410110

 MMsINC code: MMs01854921
Type: Neutral
Formula: C18H27N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCC)nc2NCC(O)CC
InChI:   InChI=1/C18H27N3O2S2/c1-5-11(22)9-19-15-14-12-8-18(4,6-2)23-10-13(12)25-16(14)21-17(20-15)24-7-3/h11,22H,5-10H2,1-4H3,(H,19,20,21)/t11-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=66.1714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.565 g/mol  logS: -6.24636  SlogP: 4.49387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508883  Sterimol/B1: 2.5289  Sterimol/B2: 2.79639  Sterimol/B3: 3.6444
  Sterimol/B4: 12.062  Sterimol/L: 17.2503 
 
 Surface and Volume Properties
  Accessible surface: 654.785  Positive charged surface: 446.277  Negative charged surface: 203.215  Volume: 363.75
  Hydrophobic surface: 444.743  Hydrophilic surface: 210.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.