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MMsINC code: MMs03211062

Type: Neutral
Formula: C₁₇H₁₆F₃NO₃S

SMILES:

SCC(C(=O)NC(Cc1c2c(ccc1)cccc2)C(O)=O)C(F)(F)F

InChI:

InChI=1/C17H16F3NO3S/c18-17(19,20)13(9-25)15(22)21-14(16(23)24)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13-14,25H,8-9H2,(H,21,22)(H,23,24)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3491 kcal/mol

Physical Properties
Molecular Weight: 371.379 g/mol	logS: -5.29413	SlogP: 3.47987	Reactive groups: 1

Topological Properties
Globularity: 0.203434	Sterimol/B1: 2.2031	Sterimol/B2: 4.14755	Sterimol/B3: 5.85159
Sterimol/B4: 6.91344	Sterimol/L: 14.0716

Surface and Volume Properties
Accessible surface: 559.491	Positive charged surface: 268.959	Negative charged surface: 282.001	Volume: 313.125
Hydrophobic surface: 336.759	Hydrophilic surface: 222.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03211063
PUBCHEM-ZINC05139046