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IFLAB-ZINC04478991

 MMsINC code: MMs02052468
Type: Neutral
Formula: C16H13N7OS2
SMILES:   s1cc(nc1NC(=O)CSc1n2N=C(C=Cc2nn1)c1ncccc1)C
InChI:   InChI=1/C16H13N7OS2/c1-10-8-25-15(18-10)19-14(24)9-26-16-21-20-13-6-5-12(22-23(13)16)11-4-2-3-7-17-11/h2-8H,9H2,1H3,(H,18,19,24)

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Potential Energy
Epot(MMFF94)=95.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.46 g/mol  logS: -4.94248  SlogP: 2.44802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00261959  Sterimol/B1: 2.37963  Sterimol/B2: 2.51299  Sterimol/B3: 4.89577
  Sterimol/B4: 6.02902  Sterimol/L: 20.9161 
 
 Surface and Volume Properties
  Accessible surface: 638.835  Positive charged surface: 352.457  Negative charged surface: 286.378  Volume: 328.875
  Hydrophobic surface: 449.377  Hydrophilic surface: 189.458
 
 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.