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IBS-ZINC04872000

 MMsINC code: MMs01904320
Type: Neutral
Formula: C19H29N3S
SMILES:   S=C1NC2(NN1c1ccccc1)CCCCCCCCCCC2
InChI:   InChI=1/C19H29N3S/c23-18-20-19(21-22(18)17-13-9-8-10-14-17)15-11-6-4-2-1-3-5-7-12-16-19/h8-10,13-14,21H,1-7,11-12,15-16H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=113.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.528 g/mol  logS: -7.00339  SlogP: 4.8867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775291  Sterimol/B1: 2.89088  Sterimol/B2: 4.94103  Sterimol/B3: 5.0114
  Sterimol/B4: 5.55345  Sterimol/L: 16.9052 
 
 Surface and Volume Properties
  Accessible surface: 583.355  Positive charged surface: 376.404  Negative charged surface: 206.951  Volume: 347.125
  Hydrophobic surface: 493.106  Hydrophilic surface: 90.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.