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IBS-ZINC02268810

 MMsINC code: MMs01819546
Type: Neutral
Formula: C16H23N3S
SMILES:   s1c2CCCCc2c2c1ncnc2N(CCC)CCC
InChI:   InChI=1/C16H23N3S/c1-3-9-19(10-4-2)15-14-12-7-5-6-8-13(12)20-16(14)18-11-17-15/h11H,3-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=74.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.447 g/mol  logS: -4.93811  SlogP: 4.19644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381743  Sterimol/B1: 2.1238  Sterimol/B2: 2.13782  Sterimol/B3: 7.45024
  Sterimol/B4: 8.09886  Sterimol/L: 12.0113 
 
 Surface and Volume Properties
  Accessible surface: 528.514  Positive charged surface: 379.155  Negative charged surface: 148.055  Volume: 296
  Hydrophobic surface: 415.582  Hydrophilic surface: 112.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.