MMsINC Database Search


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MMsINC code: MMs02721452

Type: Neutral
Formula: C₁₉H₁₉F₂NO₄S

SMILES:

s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1cc(OC(F)F)ccc1)C

InChI:

InChI=1/C19H19F2NO4S/c1-10-6-7-13-14(8-10)27-17(15(13)18(24)25-2)22-16(23)11-4-3-5-12(9-11)26-19(20)21/h3-5,9-10,19H,6-8H2,1-2H3,(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2241 kcal/mol

Physical Properties
Molecular Weight: 395.426 g/mol	logS: -5.43989	SlogP: 4.93304	Reactive groups: 0

Topological Properties
Globularity: 0.0175092	Sterimol/B1: 2.46252	Sterimol/B2: 2.91566	Sterimol/B3: 3.20876
Sterimol/B4: 8.54489	Sterimol/L: 18.8051

Surface and Volume Properties
Accessible surface: 630.337	Positive charged surface: 378.624	Negative charged surface: 251.713	Volume: 343.375
Hydrophobic surface: 456.146	Hydrophilic surface: 174.191

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.