MMsINC Database Search


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MMsINC code: MMs02058752

Type: Neutral
Formula: C₁₇H₂₀FNO₃S₂

SMILES:

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

InChI:

InChI=1/C17H20FNO3S2/c1-17(2,3)16(20)19-11-15(14-5-4-10-23-14)24(21,22)13-8-6-12(18)7-9-13/h4-10,15H,11H2,1-3H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9447 kcal/mol

Physical Properties
Molecular Weight: 369.481 g/mol	logS: -4.18036	SlogP: 3.66	Reactive groups: 0

Topological Properties
Globularity: 0.0882354	Sterimol/B1: 3.7863	Sterimol/B2: 3.9075	Sterimol/B3: 5.14132
Sterimol/B4: 5.78748	Sterimol/L: 15.3843

Surface and Volume Properties
Accessible surface: 577.868	Positive charged surface: 304.91	Negative charged surface: 272.958	Volume: 329.125
Hydrophobic surface: 464.285	Hydrophilic surface: 113.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.