MMsINC Database Search


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MMsINC code: MMs00881624

Type: Neutral
Formula: C₁₇H₁₈ClFN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)c2ccc(F)cc2)cc1C

InChI:

InChI=1/C17H18ClFN2O2S/c1-13-12-16(6-7-17(13)18)24(22,23)21-10-8-20(9-11-21)15-4-2-14(19)3-5-15/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.641 kcal/mol

Physical Properties
Molecular Weight: 368.86 g/mol	logS: -4.35877	SlogP: 3.29842	Reactive groups: 0

Topological Properties
Globularity: 0.227052	Sterimol/B1: 2.47459	Sterimol/B2: 2.8489	Sterimol/B3: 5.86491
Sterimol/B4: 7.46851	Sterimol/L: 13.9526

Surface and Volume Properties
Accessible surface: 565.629	Positive charged surface: 294.187	Negative charged surface: 271.442	Volume: 320.25
Hydrophobic surface: 494.624	Hydrophilic surface: 71.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.