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ASINEX-ZINC04169230

 MMsINC code: MMs00314055
Type: Neutral
Formula: C18H21N5O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1nc2[nH]c3c(cc(cc3)CC)c2nn1
InChI:   InChI=1/C18H21N5O2S/c1-2-11-5-6-14-13(8-11)16-17(20-14)21-18(23-22-16)26-10-15(24)19-9-12-4-3-7-25-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,19,24)(H,20,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=75.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.465 g/mol  logS: -6.63031  SlogP: 2.45577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119413  Sterimol/B1: 2.36949  Sterimol/B2: 2.39038  Sterimol/B3: 3.55821
  Sterimol/B4: 7.52631  Sterimol/L: 20.8279 
 
 Surface and Volume Properties
  Accessible surface: 669.722  Positive charged surface: 440.312  Negative charged surface: 222.923  Volume: 343.25
  Hydrophobic surface: 460.651  Hydrophilic surface: 209.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.