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IBS-ZINC02385093

MMsINC code: MMs01848412

Type: Neutral
Formula: C18H27N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCCC)nc2NCCOC
InChI:   InChI=1/C18H27N3O2S2/c1-5-9-24-17-20-15(19-7-8-22-4)14-12-10-18(3,6-2)23-11-13(12)25-16(14)21-17/h5-11H2,1-4H3,(H,19,20,21)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=68.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.565 g/mol  logS: -6.26433  SlogP: 4.75947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373196  Sterimol/B1: 3.16818  Sterimol/B2: 3.30784  Sterimol/B3: 4.80797
  Sterimol/B4: 7.79255  Sterimol/L: 18.5035 
 
 Surface and Volume Properties
  Accessible surface: 657.391  Positive charged surface: 474.305  Negative charged surface: 177.458  Volume: 364.125
  Hydrophobic surface: 491.32  Hydrophilic surface: 166.071
 
 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.