MMsINC Database Search


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MMsINC code: MMs02097240

Type: Neutral
Formula: C₁₆H₁₇F₃N₂O₂S

SMILES:

S(=O)(=O)(NCc1cc(ccc1)C(F)(F)F)NCc1ccc(cc1)C

InChI:

InChI=1/C16H17F3N2O2S/c1-12-5-7-13(8-6-12)10-20-24(22,23)21-11-14-3-2-4-15(9-14)16(17,18)19/h2-9,20-21H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.57473 kcal/mol

Physical Properties
Molecular Weight: 358.384 g/mol	logS: -4.16256	SlogP: 3.98232	Reactive groups: 0

Topological Properties
Globularity: 0.0389185	Sterimol/B1: 2.88966	Sterimol/B2: 3.51632	Sterimol/B3: 3.86833
Sterimol/B4: 5.74424	Sterimol/L: 18.6779

Surface and Volume Properties
Accessible surface: 596.173	Positive charged surface: 272.969	Negative charged surface: 323.204	Volume: 304
Hydrophobic surface: 379.891	Hydrophilic surface: 216.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.