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IBS-ZINC01834912

 MMsINC code: MMs01778395
Type: Neutral
Formula: C14H15N5OS3
SMILES:   s1c2cc(NC(=O)CSc3nncn3C)ccc2nc1SCC
InChI:   InChI=1/C14H15N5OS3/c1-3-21-14-17-10-5-4-9(6-11(10)23-14)16-12(20)7-22-13-18-15-8-19(13)2/h4-6,8H,3,7H2,1-2H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=51.0748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.506 g/mol  logS: -6.13242  SlogP: 3.6268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107857  Sterimol/B1: 2.43  Sterimol/B2: 3.20279  Sterimol/B3: 3.45261
  Sterimol/B4: 5.48613  Sterimol/L: 21.4398 
 
 Surface and Volume Properties
  Accessible surface: 623.992  Positive charged surface: 378.648  Negative charged surface: 245.344  Volume: 318.125
  Hydrophobic surface: 414.018  Hydrophilic surface: 209.974
 
 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.