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MMsINC code: MMs01384839

Type: Ionized
Formula: C₁₆H₁₇FN₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C(Nc2ccc(F)cc2C)C)cc1

InChI:

InChI=1/C16H18FN3O3S/c1-10-9-12(17)3-8-15(10)19-11(2)16(21)20-13-4-6-14(7-5-13)24(18,22)23/h3-9,11,19H,1-2H3,(H3,18,20,21,22,23)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2451 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -4.21143	SlogP: 2.54482	Reactive groups: 0

Topological Properties
Globularity: 0.0430461	Sterimol/B1: 2.15679	Sterimol/B2: 3.89877	Sterimol/B3: 3.95911
Sterimol/B4: 6.52175	Sterimol/L: 18.4945

Surface and Volume Properties
Accessible surface: 589.423	Positive charged surface: 283.721	Negative charged surface: 305.703	Volume: 309
Hydrophobic surface: 429.873	Hydrophilic surface: 159.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01384838
ENAMINE-ZINC03343846