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CHEMBLOCK-ZINC00208296

 MMsINC code: MMs00502467
Type: Neutral
Formula: C17H20N4O2S
SMILES:   S(C(C(=O)N\N=C(/C)\c1ccccc1O)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C17H20N4O2S/c1-10-9-11(2)19-17(18-10)24-13(4)16(23)21-20-12(3)14-7-5-6-8-15(14)22/h5-9,13,22H,1-4H3,(H,21,23)/b20-12+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=97.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -4.98879  SlogP: 2.82004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215084  Sterimol/B1: 1.969  Sterimol/B2: 3.19307  Sterimol/B3: 3.88299
  Sterimol/B4: 6.89625  Sterimol/L: 19.7789 
 
 Surface and Volume Properties
  Accessible surface: 623.211  Positive charged surface: 371.734  Negative charged surface: 251.477  Volume: 330.5
  Hydrophobic surface: 469.703  Hydrophilic surface: 153.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.