MMsINC Database Search


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MMsINC code: MMs02546617

Type: Neutral
Formula: C₁₄H₁₆F₃NO₃S

SMILES:

S(CCC(NC(=O)c1ccc(cc1)C(F)(F)F)C(OC)=O)C

InChI:

InChI=1/C14H16F3NO3S/c1-21-13(20)11(7-8-22-2)18-12(19)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2374 kcal/mol

Physical Properties
Molecular Weight: 335.346 g/mol	logS: -4.18938	SlogP: 3.0414	Reactive groups: 0

Topological Properties
Globularity: 0.0815259	Sterimol/B1: 2.18873	Sterimol/B2: 3.00318	Sterimol/B3: 4.14261
Sterimol/B4: 10.6948	Sterimol/L: 14.498

Surface and Volume Properties
Accessible surface: 576.71	Positive charged surface: 296.28	Negative charged surface: 280.43	Volume: 284.25
Hydrophobic surface: 368.582	Hydrophilic surface: 208.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.