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IFLAB-ZINC04327159

 MMsINC code: MMs02041768
Type: Neutral
Formula: C15H11N7OS2
SMILES:   s1ccnc1NC(=O)CSC1=Nn2c(nnc2-c2ncccc2)C=C1
InChI:   InChI=1/C15H11N7OS2/c23-12(18-15-17-7-8-24-15)9-25-13-5-4-11-19-20-14(22(11)21-13)10-3-1-2-6-16-10/h1-8H,9H2,(H,17,18,23)

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Potential Energy
Epot(MMFF94)=75.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.433 g/mol  logS: -4.78743  SlogP: 2.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265164  Sterimol/B1: 2.37035  Sterimol/B2: 2.37969  Sterimol/B3: 2.83728
  Sterimol/B4: 9.72062  Sterimol/L: 16.7426 
 
 Surface and Volume Properties
  Accessible surface: 582.782  Positive charged surface: 314.976  Negative charged surface: 267.806  Volume: 310.25
  Hydrophobic surface: 410.145  Hydrophilic surface: 172.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.