MMsINC Database Search


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MMsINC code: MMs00444418

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1cc(NC(=O)c2scc(S(=O)(=O)N3CCC(CC3)C)c2)ccc1

InChI:

InChI=1/C17H19ClN2O3S2/c1-12-5-7-20(8-6-12)25(22,23)15-10-16(24-11-15)17(21)19-14-4-2-3-13(18)9-14/h2-4,9-12H,5-8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8968 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -5.07876	SlogP: 4.0744	Reactive groups: 0

Topological Properties
Globularity: 0.0345179	Sterimol/B1: 2.63934	Sterimol/B2: 4.30404	Sterimol/B3: 4.92891
Sterimol/B4: 6.40756	Sterimol/L: 18.7257

Surface and Volume Properties
Accessible surface: 626.841	Positive charged surface: 314.067	Negative charged surface: 312.774	Volume: 343.25
Hydrophobic surface: 512.833	Hydrophilic surface: 114.008

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.