MMsINC Database Search


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MMsINC code: MMs01045025

Type: Neutral
Formula: C₁₇H₁₇F₂NO₃S

SMILES:

S(=O)(=O)(Cc1ccccc1F)CCC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C17H17F2NO3S/c18-15-7-5-13(6-8-15)11-20-17(21)9-10-24(22,23)12-14-3-1-2-4-16(14)19/h1-8H,9-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9066 kcal/mol

Physical Properties
Molecular Weight: 353.389 g/mol	logS: -3.88196	SlogP: 3.1189	Reactive groups: 0

Topological Properties
Globularity: 0.0403809	Sterimol/B1: 2.42486	Sterimol/B2: 2.77936	Sterimol/B3: 4.52581
Sterimol/B4: 5.07863	Sterimol/L: 20.0323

Surface and Volume Properties
Accessible surface: 599.381	Positive charged surface: 322.137	Negative charged surface: 277.244	Volume: 307.375
Hydrophobic surface: 496.621	Hydrophilic surface: 102.76

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.