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IFLAB-ZINC04176327

 MMsINC code: MMs02026210
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2c(nc1-c1nc(sc1)NC(=O)C1CCCCC1)cccc2
InChI:   InChI=1/C17H17N3OS2/c21-15(11-6-2-1-3-7-11)20-17-19-13(10-22-17)16-18-12-8-4-5-9-14(12)23-16/h4-5,8-11H,1-3,6-7H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=53.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -6.25243  SlogP: 4.9386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153277  Sterimol/B1: 2.42836  Sterimol/B2: 2.82846  Sterimol/B3: 3.2947
  Sterimol/B4: 6.75592  Sterimol/L: 19.3232 
 
 Surface and Volume Properties
  Accessible surface: 585.707  Positive charged surface: 341.716  Negative charged surface: 243.991  Volume: 313.125
  Hydrophobic surface: 487.402  Hydrophilic surface: 98.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.