MMsINC Database Search


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MMsINC code: MMs01524346

Type: Neutral
Formula: C₁₇H₁₈ClFN₂O₃S

SMILES:

Clc1cc(F)c(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2)cc1

InChI:

InChI=1/C17H18ClFN2O3S/c1-3-21(4-2)25(23,24)14-7-5-6-12(10-14)17(22)20-16-9-8-13(18)11-15(16)19/h5-11H,3-4H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8488 kcal/mol

Physical Properties
Molecular Weight: 384.859 g/mol	logS: -4.95212	SlogP: 3.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0381702	Sterimol/B1: 2.42628	Sterimol/B2: 2.53635	Sterimol/B3: 5.22131
Sterimol/B4: 7.41416	Sterimol/L: 18.8158

Surface and Volume Properties
Accessible surface: 599.835	Positive charged surface: 290.318	Negative charged surface: 309.516	Volume: 331.5
Hydrophobic surface: 471.498	Hydrophilic surface: 128.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.