MMsINC Database Search


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MMsINC code: MMs00522370

Type: Neutral
Formula: C₁₉H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(Nc1cccc(F)c1C)c1cc(C(=O)N)c(OCCC(C)C)cc1

InChI:

InChI=1/C19H23FN2O4S/c1-12(2)9-10-26-18-8-7-14(11-15(18)19(21)23)27(24,25)22-17-6-4-5-16(20)13(17)3/h4-8,11-12,22H,9-10H2,1-3H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1992 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -5.36409	SlogP: 3.45872	Reactive groups: 0

Topological Properties
Globularity: 0.125431	Sterimol/B1: 2.12615	Sterimol/B2: 3.41229	Sterimol/B3: 6.52294
Sterimol/B4: 8.30267	Sterimol/L: 16.0849

Surface and Volume Properties
Accessible surface: 631.046	Positive charged surface: 374.571	Negative charged surface: 256.474	Volume: 355.625
Hydrophobic surface: 427.01	Hydrophilic surface: 204.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.