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PUBCHEM-ZINC06016377

 MMsINC code: MMs03492343
Type: Neutral
Formula: C20H24N4O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H24N4O3S/c1-4-24(5-2)28(26,27)16-10-8-9-15(13-16)20(25)21-14(3)19-22-17-11-6-7-12-18(17)23-19/h6-14H,4-5H2,1-3H3,(H,21,25)(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -4.44562  SlogP: 3.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821239  Sterimol/B1: 2.26894  Sterimol/B2: 3.75665  Sterimol/B3: 5.48326
  Sterimol/B4: 6.25915  Sterimol/L: 19.5733 
 
 Surface and Volume Properties
  Accessible surface: 673.409  Positive charged surface: 394.926  Negative charged surface: 278.483  Volume: 373.625
  Hydrophobic surface: 488.455  Hydrophilic surface: 184.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.