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ENAMINE-ZINC02643202

 MMsINC code: MMs01270212
Type: Neutral
Formula: C21H24N4O4S2
SMILES:   s1c2CC(CCc2c2c1ncnc2OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)C
InChI:   InChI=1/C21H24N4O4S2/c1-13-4-9-16-17(10-13)30-21-19(16)20(22-12-23-21)29-11-18(26)24-14-5-7-15(8-6-14)31(27,28)25(2)3/h5-8,12-13H,4,9-11H2,1-3H3,(H,24,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.579 g/mol  logS: -6.42833  SlogP: 3.08384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272111  Sterimol/B1: 2.12712  Sterimol/B2: 3.58198  Sterimol/B3: 4.03904
  Sterimol/B4: 10.7542  Sterimol/L: 19.9699 
 
 Surface and Volume Properties
  Accessible surface: 722.958  Positive charged surface: 496.196  Negative charged surface: 221.569  Volume: 407.25
  Hydrophobic surface: 528.816  Hydrophilic surface: 194.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.