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ENAMINE-ZINC06650519

 MMsINC code: MMs01691403
Type: Neutral
Formula: C18H20N4O3S
SMILES:   s1ccnc1-n1c(C)c(cc1C)C(=O)CN1C(=O)C2(NC1=O)CCCC2
InChI:   InChI=1/C18H20N4O3S/c1-11-9-13(12(2)22(11)17-19-7-8-26-17)14(23)10-21-15(24)18(20-16(21)25)5-3-4-6-18/h7-9H,3-6,10H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=68.3944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -3.3489  SlogP: 2.59794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504505  Sterimol/B1: 2.44353  Sterimol/B2: 3.19457  Sterimol/B3: 4.95435
  Sterimol/B4: 6.49921  Sterimol/L: 18.1204 
 
 Surface and Volume Properties
  Accessible surface: 610.896  Positive charged surface: 373.774  Negative charged surface: 237.122  Volume: 339.5
  Hydrophobic surface: 477.536  Hydrophilic surface: 133.36
 
 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.