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CHEMDIV-ZINC06767975

 MMsINC code: MMs01017524
Type: Neutral
Formula: C19H25N5O3S
SMILES:   s1c(nnc1NC(=O)Nc1ccccc1C(OCC)=O)N1C(CCCC1C)C
InChI:   InChI=1/C19H25N5O3S/c1-4-27-16(25)14-10-5-6-11-15(14)20-17(26)21-18-22-23-19(28-18)24-12(2)8-7-9-13(24)3/h5-6,10-13H,4,7-9H2,1-3H3,(H2,20,21,22,26)/t12-,13+

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Potential Energy
Epot(MMFF94)=102.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.507 g/mol  logS: -5.83692  SlogP: 4.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454363  Sterimol/B1: 2.48646  Sterimol/B2: 4.0468  Sterimol/B3: 4.09426
  Sterimol/B4: 8.54348  Sterimol/L: 20.4487 
 
 Surface and Volume Properties
  Accessible surface: 692.189  Positive charged surface: 452.489  Negative charged surface: 239.699  Volume: 378.5
  Hydrophobic surface: 511.925  Hydrophilic surface: 180.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.