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PUBCHEM-ZINC01125321

 MMsINC code: MMs02775314
Type: Neutral
Formula: C16H16N4O3S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1C)-c1ccccc1O
InChI:   InChI=1/C16H16N4O3S/c1-20-15(12-6-2-3-7-13(12)21)18-19-16(20)24-10-14(22)17-9-11-5-4-8-23-11/h2-8,21H,9-10H2,1H3,(H,17,22)

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Potential Energy
Epot(MMFF94)=54.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.395 g/mol  logS: -5.51628  SlogP: 2.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226237  Sterimol/B1: 2.07939  Sterimol/B2: 2.72854  Sterimol/B3: 4.07895
  Sterimol/B4: 6.64864  Sterimol/L: 20.1711 
 
 Surface and Volume Properties
  Accessible surface: 604.185  Positive charged surface: 350.081  Negative charged surface: 254.104  Volume: 312.125
  Hydrophobic surface: 425.629  Hydrophilic surface: 178.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.