MMsINC Database Search


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MMsINC code: MMs02058418

Type: Neutral
Formula: C₁₆H₁₇FN₂O₅S

SMILES:

S(=O)(=O)(C(CNC(=O)C(=O)NCC)c1occc1)c1ccc(F)cc1

InChI:

InChI=1/C16H17FN2O5S/c1-2-18-15(20)16(21)19-10-14(13-4-3-9-24-13)25(22,23)12-7-5-11(17)6-8-12/h3-9,14H,2,10H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3215 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -4.01237	SlogP: 1.2815	Reactive groups: 0

Topological Properties
Globularity: 0.0452418	Sterimol/B1: 3.75005	Sterimol/B2: 3.97293	Sterimol/B3: 4.93179
Sterimol/B4: 5.52818	Sterimol/L: 17.9646

Surface and Volume Properties
Accessible surface: 591.025	Positive charged surface: 328.816	Negative charged surface: 262.208	Volume: 313.25
Hydrophobic surface: 426.688	Hydrophilic surface: 164.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.