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IFLAB-ZINC02713769

 MMsINC code: MMs01999994
Type: Neutral
Formula: C15H18N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1C)Cc1n(ccc1)C)C
InChI:   InChI=1/C15H18N6OS2/c1-10-8-23-14(16-10)17-13(22)9-24-15-19-18-12(21(15)3)7-11-5-4-6-20(11)2/h4-6,8H,7,9H2,1-3H3,(H,16,17,22)

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Potential Energy
Epot(MMFF94)=47.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.482 g/mol  logS: -3.40662  SlogP: 2.95849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386685  Sterimol/B1: 3.33957  Sterimol/B2: 3.82371  Sterimol/B3: 4.16467
  Sterimol/B4: 5.72541  Sterimol/L: 19.63 
 
 Surface and Volume Properties
  Accessible surface: 626.882  Positive charged surface: 391.911  Negative charged surface: 234.971  Volume: 328.375
  Hydrophobic surface: 447.607  Hydrophilic surface: 179.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.