MMsINC Database Search


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MMsINC code: MMs01635742

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1cc(F)c(cc1)C

InChI:

InChI=1/C18H18ClFN2O4S/c1-12-2-4-14(11-16(12)20)21-18(23)13-3-5-15(19)17(10-13)27(24,25)22-6-8-26-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5174 kcal/mol

Physical Properties
Molecular Weight: 412.869 g/mol	logS: -4.74965	SlogP: 3.06072	Reactive groups: 0

Topological Properties
Globularity: 0.0247009	Sterimol/B1: 3.10878	Sterimol/B2: 3.37165	Sterimol/B3: 4.03175
Sterimol/B4: 6.45361	Sterimol/L: 19.1316

Surface and Volume Properties
Accessible surface: 623.947	Positive charged surface: 352.551	Negative charged surface: 271.397	Volume: 343
Hydrophobic surface: 520.916	Hydrophilic surface: 103.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.