MMsINC Database Search


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MMsINC code: MMs01628810

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NCc1ccccc1F

InChI:

InChI=1/C21H19FN2O3S/c1-24(18-8-3-2-4-9-18)28(26,27)19-13-11-16(12-14-19)21(25)23-15-17-7-5-6-10-20(17)22/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)=72.9015 kcal/mol

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

Topological Properties
Globularity: 0.0651642	Sterimol/B1: 2.30576	Sterimol/B2: 3.76391	Sterimol/B3: 4.77572
Sterimol/B4: 7.09194	Sterimol/L: 19.2485

Surface and Volume Properties
Accessible surface: 646.565	Positive charged surface: 345.276	Negative charged surface: 301.29	Volume: 362.75
Hydrophobic surface: 547.918	Hydrophilic surface: 98.647

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.