MMsINC Database Search


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MMsINC code: MMs00035047

Type: Neutral
Formula: C₁₈H₁₇FN₂O₄S

SMILES:

s1cccc1C(=O)N1CCN(CC1C(OC)=O)C(=O)c1cc(F)ccc1

InChI:

InChI=1/C18H17FN2O4S/c1-25-18(24)14-11-20(16(22)12-4-2-5-13(19)10-12)7-8-21(14)17(23)15-6-3-9-26-15/h2-6,9-10,14H,7-8,11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.125 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -3.91816	SlogP: 2.027	Reactive groups: 0

Topological Properties
Globularity: 0.0772602	Sterimol/B1: 2.16433	Sterimol/B2: 3.67114	Sterimol/B3: 3.73048
Sterimol/B4: 9.41178	Sterimol/L: 16.4607

Surface and Volume Properties
Accessible surface: 585.07	Positive charged surface: 336.669	Negative charged surface: 248.401	Volume: 325.375
Hydrophobic surface: 506.29	Hydrophilic surface: 78.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.