MMsINC Database Search


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MMsINC code: MMs02098849

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C18H17F3N2O3S/c19-18(20,21)15-8-4-5-9-16(15)27(25,26)23-12-10-22(11-13-23)17(24)14-6-2-1-3-7-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.823 kcal/mol

Physical Properties
Molecular Weight: 398.405 g/mol	logS: -4.33831	SlogP: 3.1636	Reactive groups: 0

Topological Properties
Globularity: 0.100515	Sterimol/B1: 3.28052	Sterimol/B2: 3.42258	Sterimol/B3: 4.72695
Sterimol/B4: 6.04034	Sterimol/L: 16.1352

Surface and Volume Properties
Accessible surface: 579.683	Positive charged surface: 287.423	Negative charged surface: 292.26	Volume: 330
Hydrophobic surface: 425.161	Hydrophilic surface: 154.522

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.