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CHEMDIV-ZINC04912090

 MMsINC code: MMs00965200
Type: Neutral
Formula: C16H16N4O2S
SMILES:   S1CC(=O)N(c2cc(NC(=O)Nc3nc(ccc3)C)ccc12)C
InChI:   InChI=1/C16H16N4O2S/c1-10-4-3-5-14(17-10)19-16(22)18-11-6-7-13-12(8-11)20(2)15(21)9-23-13/h3-8H,9H2,1-2H3,(H2,17,18,19,22)

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Potential Energy
Epot(MMFF94)=74.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -3.8849  SlogP: 3.10252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259457  Sterimol/B1: 2.18591  Sterimol/B2: 2.62332  Sterimol/B3: 3.70288
  Sterimol/B4: 6.74567  Sterimol/L: 16.9568 
 
 Surface and Volume Properties
  Accessible surface: 567.105  Positive charged surface: 362.3  Negative charged surface: 204.805  Volume: 297.125
  Hydrophobic surface: 410.078  Hydrophilic surface: 157.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.