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ENAMINE-ZINC03282860

 MMsINC code: MMs01349016
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H17N3O2S/c18-13(15-8-10-4-3-7-19-10)9-20-14-16-11-5-1-2-6-12(11)17-14/h1-2,5-6,10H,3-4,7-9H2,(H,15,18)(H,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=41.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -4.29531  SlogP: 1.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147817  Sterimol/B1: 3.00492  Sterimol/B2: 3.08775  Sterimol/B3: 3.58077
  Sterimol/B4: 4.91888  Sterimol/L: 18.7663 
 
 Surface and Volume Properties
  Accessible surface: 559.026  Positive charged surface: 373.241  Negative charged surface: 185.784  Volume: 271.875
  Hydrophobic surface: 409.242  Hydrophilic surface: 149.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.