MMsINC Database Search


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MMsINC code: MMs01081757

Type: Neutral
Formula: C₁₅H₁₅FN₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(F)ccc1

InChI:

InChI=1/C15H15FN2O3S/c16-13-3-1-2-12(10-13)15(19)18-9-8-11-4-6-14(7-5-11)22(17,20)21/h1-7,10H,8-9H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.85 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -3.88197	SlogP: 1.44557	Reactive groups: 0

Topological Properties
Globularity: 0.0372781	Sterimol/B1: 2.92991	Sterimol/B2: 3.61501	Sterimol/B3: 3.62224
Sterimol/B4: 5.11214	Sterimol/L: 18.8574

Surface and Volume Properties
Accessible surface: 559.527	Positive charged surface: 280.493	Negative charged surface: 279.035	Volume: 282.375
Hydrophobic surface: 385.072	Hydrophilic surface: 174.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01081758
CHEMSTAR-ZINC02623943