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ENAMINE-ZINC03264212

 MMsINC code: MMs01338578
Type: Neutral
Formula: C14H18N4OS
SMILES:   S(CC(=O)Nc1c(cccc1CC)CC)c1[nH]ncn1
InChI:   InChI=1/C14H18N4OS/c1-3-10-6-5-7-11(4-2)13(10)17-12(19)8-20-14-15-9-16-18-14/h5-7,9H,3-4,8H2,1-2H3,(H,17,19)(H,15,16,18)

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Potential Energy
Epot(MMFF94)=79.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -4.95433  SlogP: 2.66024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705159  Sterimol/B1: 2.2937  Sterimol/B2: 2.43405  Sterimol/B3: 4.26305
  Sterimol/B4: 9.17906  Sterimol/L: 15.6871 
 
 Surface and Volume Properties
  Accessible surface: 534.761  Positive charged surface: 343.722  Negative charged surface: 191.039  Volume: 279.5
  Hydrophobic surface: 308.702  Hydrophilic surface: 226.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.