MMsINC Database Search


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MMsINC code: MMs00611682

Type: Neutral
Formula: C₁₇H₁₆F₃NOS

SMILES:

S(CCC(=O)Nc1ccccc1C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C17H16F3NOS/c1-12-6-8-13(9-7-12)23-11-10-16(22)21-15-5-3-2-4-14(15)17(18,19)20/h2-9H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8309 kcal/mol

Physical Properties
Molecular Weight: 339.381 g/mol	logS: -5.8151	SlogP: 5.44622	Reactive groups: 0

Topological Properties
Globularity: 0.0153475	Sterimol/B1: 2.78608	Sterimol/B2: 3.21723	Sterimol/B3: 3.60438
Sterimol/B4: 5.46538	Sterimol/L: 18.1454

Surface and Volume Properties
Accessible surface: 574.041	Positive charged surface: 271.589	Negative charged surface: 302.452	Volume: 299.5
Hydrophobic surface: 417.119	Hydrophilic surface: 156.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.