MMsINC Database Search


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MMsINC code: MMs01646947

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(F)cc1)CC=C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H19FN2O3S/c1-3-12-21(13-15-4-6-16(19)7-5-15)25(23,24)18-10-8-17(9-11-18)20-14(2)22/h3-11H,1,12-13H2,2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6384 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -4.067	SlogP: 3.4274	Reactive groups: 0

Topological Properties
Globularity: 0.0606163	Sterimol/B1: 2.63246	Sterimol/B2: 4.2136	Sterimol/B3: 4.93015
Sterimol/B4: 6.04879	Sterimol/L: 18.5572

Surface and Volume Properties
Accessible surface: 593.356	Positive charged surface: 311.415	Negative charged surface: 281.94	Volume: 329.375
Hydrophobic surface: 439.82	Hydrophilic surface: 153.536

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.