MMsINC Database Search


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MMsINC code: MMs02058825

Type: Neutral
Formula: C₁₆H₁₇FN₂O₄S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNC(=O)C(=O)NCC

InChI:

InChI=1/C16H17FN2O4S2/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)=67.4553 kcal/mol

Physical Properties
Molecular Weight: 384.452 g/mol	logS: -4.06747	SlogP: 1.75	Reactive groups: 0

Topological Properties
Globularity: 0.0459114	Sterimol/B1: 3.79132	Sterimol/B2: 3.86146	Sterimol/B3: 4.98254
Sterimol/B4: 5.68848	Sterimol/L: 17.9527

Surface and Volume Properties
Accessible surface: 599.432	Positive charged surface: 323.981	Negative charged surface: 275.451	Volume: 324.625
Hydrophobic surface: 440.962	Hydrophilic surface: 158.47

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.