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IFLAB-ZINC04101138

 MMsINC code: MMs02015999
Type: Neutral
Formula: C15H14N4O4S2
SMILES:   s1cc(nc1NC(=O)C1=CN=C2SC=C(N2C1=O)C)CC(OCC)=O
InChI:   InChI=1/C15H14N4O4S2/c1-3-23-11(20)4-9-7-24-14(17-9)18-12(21)10-5-16-15-19(13(10)22)8(2)6-25-15/h5-7H,3-4H2,1-2H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=58.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.433 g/mol  logS: -3.90778  SlogP: 1.87737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215973  Sterimol/B1: 2.8101  Sterimol/B2: 2.85595  Sterimol/B3: 3.79953
  Sterimol/B4: 7.95906  Sterimol/L: 18.5857 
 
 Surface and Volume Properties
  Accessible surface: 612.191  Positive charged surface: 356.59  Negative charged surface: 255.601  Volume: 315.875
  Hydrophobic surface: 395.96  Hydrophilic surface: 216.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.