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MMsINC code: MMs01261954

Type: Ionized
Formula: C₁₇H₁₆FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)\C=C\c1cc(F)ccc1

InChI:

InChI=1/C17H17FN2O3S/c18-15-3-1-2-14(12-15)6-9-17(21)20-11-10-13-4-7-16(8-5-13)24(19,22)23/h1-9,12H,10-11H2,(H3,19,20,21,22,23)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4581 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -4.41218	SlogP: 2.16937	Reactive groups: 0

Topological Properties
Globularity: 0.0180063	Sterimol/B1: 2.82554	Sterimol/B2: 3.15927	Sterimol/B3: 3.46959
Sterimol/B4: 4.99847	Sterimol/L: 20.8215

Surface and Volume Properties
Accessible surface: 613.138	Positive charged surface: 296.11	Negative charged surface: 317.028	Volume: 309.625
Hydrophobic surface: 455.141	Hydrophilic surface: 157.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01261953
ENAMINE-ZINC02630638