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ASINEX-ZINC00417798

 MMsINC code: MMs00132118
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(CC(=O)NCC1OCCC1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C15H17N3O3S/c19-13(16-9-12-7-4-8-20-12)10-22-15-18-17-14(21-15)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -5.84264  SlogP: 2.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010568  Sterimol/B1: 2.99631  Sterimol/B2: 3.01307  Sterimol/B3: 3.58977
  Sterimol/B4: 4.2499  Sterimol/L: 21.0298 
 
 Surface and Volume Properties
  Accessible surface: 595.903  Positive charged surface: 368.839  Negative charged surface: 227.064  Volume: 292.5
  Hydrophobic surface: 427.532  Hydrophilic surface: 168.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.