MMsINC Database Search


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MMsINC code: MMs02963505

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(ccc1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C17H16F3NO3S/c1-12-5-7-15(8-6-12)25(23,24)10-9-16(22)21-14-4-2-3-13(11-14)17(18,19)20/h2-8,11H,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4979 kcal/mol

Physical Properties
Molecular Weight: 371.379 g/mol	logS: -4.93439	SlogP: 4.12782	Reactive groups: 0

Topological Properties
Globularity: 0.0456281	Sterimol/B1: 3.10215	Sterimol/B2: 3.33803	Sterimol/B3: 4.19677
Sterimol/B4: 6.11562	Sterimol/L: 19.4188

Surface and Volume Properties
Accessible surface: 604.232	Positive charged surface: 274.283	Negative charged surface: 329.949	Volume: 310.375
Hydrophobic surface: 402.046	Hydrophilic surface: 202.186

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.