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ENAMINE-ZINC05428007

 MMsINC code: MMs01611818
Type: Neutral
Formula: C20H17N5O2S
SMILES:   S(C)c1ccccc1NC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C20H17N5O2S/c1-28-17-10-6-5-9-16(17)23-18(26)12-24-13-21-19-15(20(24)27)11-22-25(19)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=110.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.455 g/mol  logS: -5.46474  SlogP: 3.3485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730835  Sterimol/B1: 2.5001  Sterimol/B2: 3.76136  Sterimol/B3: 6.47903
  Sterimol/B4: 6.6242  Sterimol/L: 19.7706 
 
 Surface and Volume Properties
  Accessible surface: 653.644  Positive charged surface: 367.218  Negative charged surface: 286.426  Volume: 356.625
  Hydrophobic surface: 509.709  Hydrophilic surface: 143.935
 
 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.