MMsINC Database Search


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MMsINC code: MMs01381515

Type: Neutral
Formula: C₁₇H₁₆F₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(F)cc1)CC)c1ccc(F)c(F)c1F

InChI:

InChI=1/C17H16F4N2O3S/c1-2-23(10-15(24)22-9-11-3-5-12(18)6-4-11)27(25,26)14-8-7-13(19)16(20)17(14)21/h3-8H,2,9-10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5372 kcal/mol

Physical Properties
Molecular Weight: 404.384 g/mol	logS: -4.74604	SlogP: 2.8364	Reactive groups: 0

Topological Properties
Globularity: 0.0764977	Sterimol/B1: 2.01958	Sterimol/B2: 3.10259	Sterimol/B3: 4.66805
Sterimol/B4: 9.88367	Sterimol/L: 15.9349

Surface and Volume Properties
Accessible surface: 586.313	Positive charged surface: 299.56	Negative charged surface: 286.754	Volume: 325.5
Hydrophobic surface: 478.201	Hydrophilic surface: 108.112

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.