MMsINC Database Search


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MMsINC code: MMs01616668

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H19FN2O3S/c1-24(19-7-3-2-4-8-19)28(26,27)20-9-5-6-17(14-20)21(25)23-15-16-10-12-18(22)13-11-16/h2-14H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.324 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -5.33131	SlogP: 3.8472	Reactive groups: 0

Topological Properties
Globularity: 0.0596213	Sterimol/B1: 2.41816	Sterimol/B2: 3.04168	Sterimol/B3: 5.1539
Sterimol/B4: 6.90618	Sterimol/L: 19.7467

Surface and Volume Properties
Accessible surface: 649.288	Positive charged surface: 340.688	Negative charged surface: 308.601	Volume: 360.875
Hydrophobic surface: 547.071	Hydrophilic surface: 102.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.