MMsINC Database Search


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MMsINC code: MMs00242310

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(O)(CC1)c1cccnc1)c1ccc(F)cc1

InChI:

InChI=1/C16H17FN2O3S/c17-14-3-5-15(6-4-14)23(21,22)19-10-7-16(20,8-11-19)13-2-1-9-18-12-13/h1-6,9,12,20H,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7506 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -2.45302	SlogP: 2.2045	Reactive groups: 0

Topological Properties
Globularity: 0.175924	Sterimol/B1: 3.49012	Sterimol/B2: 4.00311	Sterimol/B3: 4.19553
Sterimol/B4: 5.59435	Sterimol/L: 13.3383

Surface and Volume Properties
Accessible surface: 520.57	Positive charged surface: 305.147	Negative charged surface: 215.423	Volume: 292.25
Hydrophobic surface: 421.177	Hydrophilic surface: 99.393

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.