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ASINEX-ZINC02344349

 MMsINC code: MMs00269600
Type: Neutral
Formula: C17H17N5O3S
SMILES:   S(CC(=O)NCC(OCC)=O)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C17H17N5O3S/c1-2-25-15(24)9-18-14(23)10-26-17-13-8-21-22(16(13)19-11-20-17)12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=86.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.421 g/mol  logS: -5.29344  SlogP: 1.5869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00742452  Sterimol/B1: 2.63507  Sterimol/B2: 2.68229  Sterimol/B3: 4.15439
  Sterimol/B4: 4.66795  Sterimol/L: 23.4655 
 
 Surface and Volume Properties
  Accessible surface: 654.817  Positive charged surface: 434.658  Negative charged surface: 215.057  Volume: 335.625
  Hydrophobic surface: 438.475  Hydrophilic surface: 216.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.