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ENAMINE-ZINC03517815

 MMsINC code: MMs01487180
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C(NC(=O)c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C21H23N3O4S2/c1-12(2)18(23-19(25)14-7-5-13(3)6-8-14)20(26)24-21-22-16-10-9-15(30(4,27)28)11-17(16)29-21/h5-12,18H,1-4H3,(H,23,25)(H,22,24,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=92.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -6.15965  SlogP: 3.40132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399246  Sterimol/B1: 2.25265  Sterimol/B2: 3.57301  Sterimol/B3: 4.0081
  Sterimol/B4: 9.1874  Sterimol/L: 21.3447 
 
 Surface and Volume Properties
  Accessible surface: 711.528  Positive charged surface: 382.706  Negative charged surface: 328.822  Volume: 398.25
  Hydrophobic surface: 526.047  Hydrophilic surface: 185.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.