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MMsINC code: MMs02966155

Type: Neutral
Formula: C₁₆H₁₄ClFN₂O₂S

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCc2sccc2)ccc1F

InChI:

InChI=1/C16H14ClFN2O2S/c17-13-7-11(3-4-14(13)18)20-9-10(6-15(20)21)16(22)19-8-12-2-1-5-23-12/h1-5,7,10H,6,8-9H2,(H,19,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6771 kcal/mol

Physical Properties
Molecular Weight: 352.817 g/mol	logS: -4.04463	SlogP: 3.4763	Reactive groups: 0

Topological Properties
Globularity: 0.078055	Sterimol/B1: 3.14252	Sterimol/B2: 4.06552	Sterimol/B3: 4.67403
Sterimol/B4: 4.93319	Sterimol/L: 17.8303

Surface and Volume Properties
Accessible surface: 573.915	Positive charged surface: 268.426	Negative charged surface: 305.489	Volume: 298.5
Hydrophobic surface: 494.817	Hydrophilic surface: 79.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.