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ENAMINE-ZINC07007820

 MMsINC code: MMs01720399
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)CN1C(=O)C(NC1=O)CCc1ccccc1
InChI:   InChI=1/C20H23N3O4S/c1-22(2)28(26,27)17-10-6-9-16(13-17)14-23-19(24)18(21-20(23)25)12-11-15-7-4-3-5-8-15/h3-10,13,18H,11-12,14H2,1-2H3,(H,21,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -3.74709  SlogP: 2.25647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444287  Sterimol/B1: 2.17201  Sterimol/B2: 2.55589  Sterimol/B3: 5.21684
  Sterimol/B4: 7.62428  Sterimol/L: 19.7921 
 
 Surface and Volume Properties
  Accessible surface: 663.205  Positive charged surface: 418.765  Negative charged surface: 244.44  Volume: 372
  Hydrophobic surface: 509.702  Hydrophilic surface: 153.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.