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IBS-ZINC02380114

 MMsINC code: MMs01847861
Type: Neutral
Formula: C17H16N4OS2
SMILES:   s1c2N=C(SCc3[nH]c4c(n3)cccc4)N(C)C(=O)c2c(C)c1C
InChI:   InChI=1/C17H16N4OS2/c1-9-10(2)24-15-14(9)16(22)21(3)17(20-15)23-8-13-18-11-6-4-5-7-12(11)19-13/h4-7H,8H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=36.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -5.59159  SlogP: 4.51414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349899  Sterimol/B1: 3.84856  Sterimol/B2: 4.06236  Sterimol/B3: 4.76106
  Sterimol/B4: 5.41897  Sterimol/L: 18.4595 
 
 Surface and Volume Properties
  Accessible surface: 598.086  Positive charged surface: 352.808  Negative charged surface: 245.278  Volume: 320.625
  Hydrophobic surface: 484.37  Hydrophilic surface: 113.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.