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CHEMBLOCK-ZINC01440327

 MMsINC code: MMs00526372
Type: Neutral
Formula: C18H18N4OS
SMILES:   S(C(C(=O)C)C)c1nnc(n1-c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C18H18N4OS/c1-13(23)14(2)24-18-21-20-17(19-15-9-5-3-6-10-15)22(18)16-11-7-4-8-12-16/h3-12,14H,1-2H3,(H,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=101.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -6.21237  SlogP: 4.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696711  Sterimol/B1: 2.30089  Sterimol/B2: 3.64057  Sterimol/B3: 5.00064
  Sterimol/B4: 9.1373  Sterimol/L: 16.8259 
 
 Surface and Volume Properties
  Accessible surface: 602.507  Positive charged surface: 331.938  Negative charged surface: 270.569  Volume: 324.5
  Hydrophobic surface: 483.57  Hydrophilic surface: 118.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.