MMsINC Database Search


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MMsINC code: MMs00252125

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H18ClFN2O3S/c19-14-5-9-16(10-6-14)26(24,25)22-11-1-2-17(22)18(23)21-12-13-3-7-15(20)8-4-13/h3-10,17H,1-2,11-12H2,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2386 kcal/mol

Physical Properties
Molecular Weight: 396.87 g/mol	logS: -4.82056	SlogP: 3.215	Reactive groups: 0

Topological Properties
Globularity: 0.0763857	Sterimol/B1: 3.45946	Sterimol/B2: 3.9377	Sterimol/B3: 4.00848
Sterimol/B4: 7.00185	Sterimol/L: 17.8667

Surface and Volume Properties
Accessible surface: 621.522	Positive charged surface: 315.767	Negative charged surface: 305.755	Volume: 341.25
Hydrophobic surface: 541.6	Hydrophilic surface: 79.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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.