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CHEMDIV-ZINC04111056

 MMsINC code: MMs00927073
Type: Neutral
Formula: C18H18N4O4S
SMILES:   s1c2c(N=C3N(C=CC=C3C(=O)N3CCN(CC3)C(OCC)=O)C2=O)cc1
InChI:   InChI=1/C18H18N4O4S/c1-2-26-18(25)21-9-7-20(8-10-21)16(23)12-4-3-6-22-15(12)19-13-5-11-27-14(13)17(22)24/h3-6,11H,2,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=65.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -3.51498  SlogP: 1.9883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153866  Sterimol/B1: 2.23008  Sterimol/B2: 5.45756  Sterimol/B3: 5.58942
  Sterimol/B4: 7.0943  Sterimol/L: 17.1196 
 
 Surface and Volume Properties
  Accessible surface: 619.497  Positive charged surface: 376.133  Negative charged surface: 243.364  Volume: 339.75
  Hydrophobic surface: 483.224  Hydrophilic surface: 136.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.