MMsINC Database Search


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MMsINC code: MMs00960117

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(CCC(=O)NCc1ccc(F)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H17FN2O3S/c20-16-8-6-14(7-9-16)13-22-18(23)10-12-26(24,25)17-5-1-3-15-4-2-11-21-19(15)17/h1-9,11H,10,12-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.624 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -4.23148	SlogP: 3.1205	Reactive groups: 0

Topological Properties
Globularity: 0.0349456	Sterimol/B1: 2.61781	Sterimol/B2: 3.14095	Sterimol/B3: 4.65461
Sterimol/B4: 7.23005	Sterimol/L: 19.1201

Surface and Volume Properties
Accessible surface: 625.958	Positive charged surface: 344.212	Negative charged surface: 276.211	Volume: 331.5
Hydrophobic surface: 511.603	Hydrophilic surface: 114.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.