MMsINC Database Search


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MMsINC code: MMs01556220

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₃S

SMILES:

S(Cc1ccccc1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)C

InChI:

InChI=1/C17H15F3N2O3S/c1-11(26-10-12-5-3-2-4-6-12)16(23)21-15-8-7-13(22(24)25)9-14(15)17(18,19)20/h2-9,11H,10H2,1H3,(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.621 kcal/mol

Physical Properties
Molecular Weight: 384.378 g/mol	logS: -6.52074	SlogP: 5.4519	Reactive groups: 0

Topological Properties
Globularity: 0.0708344	Sterimol/B1: 1.969	Sterimol/B2: 3.58513	Sterimol/B3: 5.78874
Sterimol/B4: 6.50346	Sterimol/L: 18.8931

Surface and Volume Properties
Accessible surface: 607.154	Positive charged surface: 245.672	Negative charged surface: 361.482	Volume: 319.125
Hydrophobic surface: 363.856	Hydrophilic surface: 243.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.