MMsINC Database Search


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MMsINC code: MMs01627751

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(F)cc1F)c1ccc(F)cc1

InChI:

InChI=1/C17H15F3N2O3S/c18-12-1-4-14(5-2-12)26(24,25)22-9-7-21(8-10-22)17(23)15-6-3-13(19)11-16(15)20/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9253 kcal/mol

Physical Properties
Molecular Weight: 384.378 g/mol	logS: -4.1667	SlogP: 2.2506	Reactive groups: 0

Topological Properties
Globularity: 0.106242	Sterimol/B1: 2.55164	Sterimol/B2: 4.31249	Sterimol/B3: 4.39502
Sterimol/B4: 6.74784	Sterimol/L: 16.1672

Surface and Volume Properties
Accessible surface: 566.955	Positive charged surface: 281.148	Negative charged surface: 285.807	Volume: 311.5
Hydrophobic surface: 483.68	Hydrophilic surface: 83.275

Pharmacophoric Properties
Hydrogen bond donors: 0	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.