MMsINC Database Search


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MMsINC code: MMs00905383

Type: Neutral
Formula: C₁₇H₁₅Cl₂FN₂O₄S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(F)cc2)cc(Cl)c1

InChI:

InChI=1/C17H15Cl2FN2O4S/c18-12-8-13(19)10-14(9-12)21-17(23)11-1-2-15(20)16(7-11)27(24,25)22-3-5-26-6-4-22/h1-2,7-10H,3-6H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3678 kcal/mol

Physical Properties
Molecular Weight: 433.287 g/mol	logS: -5.32347	SlogP: 3.4057	Reactive groups: 0

Topological Properties
Globularity: 0.0540975	Sterimol/B1: 3.13203	Sterimol/B2: 4.0802	Sterimol/B3: 4.59196
Sterimol/B4: 6.94137	Sterimol/L: 18.282

Surface and Volume Properties
Accessible surface: 621.258	Positive charged surface: 297.792	Negative charged surface: 323.466	Volume: 343.125
Hydrophobic surface: 519.956	Hydrophilic surface: 101.302

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.