MMsINC Database Search


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MMsINC code: MMs01372965

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)Cc2cc(F)ccc2)cc1

InChI:

InChI=1/C16H17FN2O3S/c1-19(2)23(21,22)15-8-6-14(7-9-15)18-16(20)11-12-4-3-5-13(17)10-12/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7663 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.62488	SlogP: 2.25717	Reactive groups: 0

Topological Properties
Globularity: 0.0529029	Sterimol/B1: 3.03817	Sterimol/B2: 4.07298	Sterimol/B3: 4.35053
Sterimol/B4: 4.81294	Sterimol/L: 17.0218

Surface and Volume Properties
Accessible surface: 566.996	Positive charged surface: 345.379	Negative charged surface: 221.617	Volume: 300.75
Hydrophobic surface: 473.934	Hydrophilic surface: 93.062

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.