MMsINC Database Search


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MMsINC code: MMs02054318

Type: Neutral
Formula: C₁₇H₁₈FNO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(cc(c1)C)C)c1ccc(F)cc1

InChI:

InChI=1/C17H18FNO3S/c1-12-9-13(2)11-15(10-12)19-17(20)7-8-23(21,22)16-5-3-14(18)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4163 kcal/mol

Physical Properties
Molecular Weight: 335.399 g/mol	logS: -4.64674	SlogP: 3.24504	Reactive groups: 0

Topological Properties
Globularity: 0.0464224	Sterimol/B1: 3.21284	Sterimol/B2: 3.34994	Sterimol/B3: 4.69069
Sterimol/B4: 6.28632	Sterimol/L: 17.843

Surface and Volume Properties
Accessible surface: 593.076	Positive charged surface: 321.316	Negative charged surface: 271.759	Volume: 303.25
Hydrophobic surface: 493.452	Hydrophilic surface: 99.624

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