MMsINC Database Search


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MMsINC code: MMs02739298

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C21H19FN2O3S/c1-28(26,27)24(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(25)23-18-13-11-17(22)12-14-18/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)=112.024 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -5.33131	SlogP: 4.3106	Reactive groups: 0

Topological Properties
Globularity: 0.26515	Sterimol/B1: 2.43304	Sterimol/B2: 3.11138	Sterimol/B3: 6.80488
Sterimol/B4: 7.69354	Sterimol/L: 13.785

Surface and Volume Properties
Accessible surface: 567.472	Positive charged surface: 319.561	Negative charged surface: 247.911	Volume: 358.75
Hydrophobic surface: 509.804	Hydrophilic surface: 57.668

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.