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ASINEX-ZINC04187626

 MMsINC code: MMs00316216
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1c(cnc1NC(=O)CSC1=Nc2c(cccc2)C(=O)N1CCOC)C
InChI:   InChI=1/C17H18N4O3S2/c1-11-9-18-16(26-11)20-14(22)10-25-17-19-13-6-4-3-5-12(13)15(23)21(17)7-8-24-2/h3-6,9H,7-8,10H2,1-2H3,(H,18,20,22)

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Potential Energy
Epot(MMFF94)=54.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -5.05713  SlogP: 2.91312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353868  Sterimol/B1: 3.50563  Sterimol/B2: 3.85539  Sterimol/B3: 6.32903
  Sterimol/B4: 6.38038  Sterimol/L: 18.327 
 
 Surface and Volume Properties
  Accessible surface: 652.082  Positive charged surface: 436.972  Negative charged surface: 215.11  Volume: 347.125
  Hydrophobic surface: 527.5  Hydrophilic surface: 124.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.