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CHEMDIV-ZINC00221673

 MMsINC code: MMs00843645
Type: Neutral
Formula: C16H16N4O2S
SMILES:   s1c2N=C(N(C)C(=O)c2c(C)c1C(=O)Nc1nc(ccc1)C)C
InChI:   InChI=1/C16H16N4O2S/c1-8-6-5-7-11(17-8)19-14(21)13-9(2)12-15(23-13)18-10(3)20(4)16(12)22/h5-7H,1-4H3,(H,17,19,21)

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Potential Energy
Epot(MMFF94)=54.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -3.70772  SlogP: 3.14774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00782347  Sterimol/B1: 2.26892  Sterimol/B2: 2.56477  Sterimol/B3: 2.56774
  Sterimol/B4: 6.46654  Sterimol/L: 17.0781 
 
 Surface and Volume Properties
  Accessible surface: 558.691  Positive charged surface: 342.305  Negative charged surface: 216.387  Volume: 299.5
  Hydrophobic surface: 464.982  Hydrophilic surface: 93.709
 
 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.