MMsINC Database Search


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MMsINC code: MMs01589348

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₃S

SMILES:

Clc1ncc(S(=O)(=O)N(CC(=O)Nc2ccc(cc2)C)C)cc1

InChI:

InChI=1/C15H16ClN3O3S/c1-11-3-5-12(6-4-11)18-15(20)10-19(2)23(21,22)13-7-8-14(16)17-9-13/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1994 kcal/mol

Physical Properties
Molecular Weight: 353.83 g/mol	logS: -3.5562	SlogP: 2.30262	Reactive groups: 0

Topological Properties
Globularity: 0.131651	Sterimol/B1: 3.20222	Sterimol/B2: 4.45389	Sterimol/B3: 5.75847
Sterimol/B4: 6.07306	Sterimol/L: 14.6144

Surface and Volume Properties
Accessible surface: 571.202	Positive charged surface: 309.15	Negative charged surface: 262.052	Volume: 307.375
Hydrophobic surface: 464.662	Hydrophilic surface: 106.54

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.