MMsINC Database Search


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MMsINC code: MMs02636137

Type: Neutral
Formula: C₁₅H₁₆FNO₃S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)c1ccc(F)cc1

InChI:

InChI=1/C15H16FNO3S/c1-20-14-6-2-12(3-7-14)10-11-17-21(18,19)15-8-4-13(16)5-9-15/h2-9,17H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7262 kcal/mol

Physical Properties
Molecular Weight: 309.361 g/mol	logS: -3.39759	SlogP: 2.35527	Reactive groups: 0

Topological Properties
Globularity: 0.0847851	Sterimol/B1: 3.3431	Sterimol/B2: 3.40683	Sterimol/B3: 3.73484
Sterimol/B4: 6.36036	Sterimol/L: 15.1909

Surface and Volume Properties
Accessible surface: 542.011	Positive charged surface: 303.944	Negative charged surface: 238.067	Volume: 276.75
Hydrophobic surface: 450.231	Hydrophilic surface: 91.78

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.