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CHEMBRIDGE-ZINC00383135

 MMsINC code: MMs00611717
Type: Neutral
Formula: C17H10N4OS
SMILES:   S1c2n(N=C1c1oc3c(c1)cccc3)c(nn2)-c1ccccc1
InChI:   InChI=1/C17H10N4OS/c1-2-6-11(7-3-1)15-18-19-17-21(15)20-16(23-17)14-10-12-8-4-5-9-13(12)22-14/h1-10H

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Potential Energy
Epot(MMFF94)=91.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.36 g/mol  logS: -7.69947  SlogP: 4.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00232969  Sterimol/B1: 2.36487  Sterimol/B2: 2.41785  Sterimol/B3: 2.42108
  Sterimol/B4: 7.60297  Sterimol/L: 17.2423 
 
 Surface and Volume Properties
  Accessible surface: 543.944  Positive charged surface: 254.991  Negative charged surface: 283.826  Volume: 283.375
  Hydrophobic surface: 453.679  Hydrophilic surface: 90.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.