MMsINC Database Search


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MMsINC code: MMs02914930

Type: Neutral
Formula: C₁₈H₁₇F₂NO₄S

SMILES:

s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)c1cc(OC(F)F)ccc1

InChI:

InChI=1/C18H17F2NO4S/c1-24-17(23)14-12-7-2-3-8-13(12)26-16(14)21-15(22)10-5-4-6-11(9-10)25-18(19)20/h4-6,9,18H,2-3,7-8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7793 kcal/mol

Physical Properties
Molecular Weight: 381.399 g/mol	logS: -4.92467	SlogP: 4.68704	Reactive groups: 0

Topological Properties
Globularity: 0.0187101	Sterimol/B1: 2.02284	Sterimol/B2: 2.45693	Sterimol/B3: 3.68599
Sterimol/B4: 9.07351	Sterimol/L: 17.8743

Surface and Volume Properties
Accessible surface: 601.768	Positive charged surface: 361.676	Negative charged surface: 240.092	Volume: 325.375
Hydrophobic surface: 447.527	Hydrophilic surface: 154.241

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.