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ENAMINE-ZINC03257585

 MMsINC code: MMs01334535
Type: Neutral
Formula: C22H26FN3O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCN1CCOCC1)cccc2)c1ccc(F)cc1
InChI:   InChI=1/C22H26FN3O4S/c23-19-5-7-20(8-6-19)31(28,29)26-16-18-4-2-1-3-17(18)15-21(26)22(27)24-9-10-25-11-13-30-14-12-25/h1-8,21H,9-16H2,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.531 g/mol  logS: -3.90713  SlogP: 1.65607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961282  Sterimol/B1: 2.097  Sterimol/B2: 2.63125  Sterimol/B3: 6.70774
  Sterimol/B4: 9.30436  Sterimol/L: 18.2556 
 
 Surface and Volume Properties
  Accessible surface: 688.374  Positive charged surface: 460.123  Negative charged surface: 228.251  Volume: 401.5
  Hydrophobic surface: 599.221  Hydrophilic surface: 89.153
 
 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


MMs01334536
ENAMINE-ZINC03257585