MMsINC Database Search


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MMsINC code: MMs02772357

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1cc(F)ccc1)C

InChI:

InChI=1/C21H19FN2O3S/c1-28(26,27)24(15-16-6-3-2-4-7-16)20-12-10-17(11-13-20)21(25)23-19-9-5-8-18(22)14-19/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)=104.254 kcal/mol

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

Topological Properties
Globularity: 0.0616839	Sterimol/B1: 2.63287	Sterimol/B2: 3.03464	Sterimol/B3: 4.82817
Sterimol/B4: 7.41696	Sterimol/L: 18.0831

Surface and Volume Properties
Accessible surface: 619.875	Positive charged surface: 307.055	Negative charged surface: 312.82	Volume: 360.625
Hydrophobic surface: 515.137	Hydrophilic surface: 104.738

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.