MMsINC Database Search


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MMsINC code: MMs03755549

Type: Neutral
Formula: C₁₇H₁₆F₃NO₄S

SMILES:

S(=O)(=O)(CCC(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccccc1

InChI:

InChI=1/C17H16F3NO4S/c18-17(19,20)25-14-8-6-13(7-9-14)12-21-16(22)10-11-26(23,24)15-4-2-1-3-5-15/h1-9H,10-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4695 kcal/mol

Physical Properties
Molecular Weight: 387.378 g/mol	logS: -4.53729	SlogP: 3.7517	Reactive groups: 0

Topological Properties
Globularity: 0.0343762	Sterimol/B1: 3.00901	Sterimol/B2: 3.71344	Sterimol/B3: 4.13339
Sterimol/B4: 4.7477	Sterimol/L: 21.0651

Surface and Volume Properties
Accessible surface: 622.145	Positive charged surface: 286.358	Negative charged surface: 335.788	Volume: 317
Hydrophobic surface: 396.028	Hydrophilic surface: 226.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.