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MAYBRIDGE-ZINC01033641

 MMsINC code: MMs02150394
Type: Neutral
Formula: C17H16N6OS
SMILES:   S=C(Nc1ccccc1)NNC(=O)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C17H16N6OS/c18-15-14(11-19-23(15)13-9-5-2-6-10-13)16(24)21-22-17(25)20-12-7-3-1-4-8-12/h1-11H,18H2,(H,21,24)(H2,20,22,25)

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Potential Energy
Epot(MMFF94)=146.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.422 g/mol  logS: -4.7017  SlogP: 2.0859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139613  Sterimol/B1: 2.61102  Sterimol/B2: 3.2304  Sterimol/B3: 3.52992
  Sterimol/B4: 5.94627  Sterimol/L: 20.1329 
 
 Surface and Volume Properties
  Accessible surface: 598.059  Positive charged surface: 313.485  Negative charged surface: 284.574  Volume: 318.625
  Hydrophobic surface: 410.747  Hydrophilic surface: 187.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.