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ASINEX-ZINC05000988

 MMsINC code: MMs00430109
Type: Neutral
Formula: C17H16N4O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(cc3)C)C(=O)c2c(C)c1C(=O)N
InChI:   InChI=1/C17H16N4O3S/c1-9-3-5-11(6-4-9)20-12(22)7-21-8-19-16-13(17(21)24)10(2)14(25-16)15(18)23/h3-6,8H,7H2,1-2H3,(H2,18,23)(H,20,22)

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Potential Energy
Epot(MMFF94)=64.5045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.406 g/mol  logS: -4.98261  SlogP: 2.21814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564943  Sterimol/B1: 2.31967  Sterimol/B2: 3.47611  Sterimol/B3: 4.4986
  Sterimol/B4: 6.94044  Sterimol/L: 18.2489 
 
 Surface and Volume Properties
  Accessible surface: 589.744  Positive charged surface: 345.778  Negative charged surface: 243.967  Volume: 317.125
  Hydrophobic surface: 390.075  Hydrophilic surface: 199.669
 
 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.