MMsINC Database Search


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MMsINC code: MMs03178107

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₄S₂

SMILES:

Clc1cc(NC(=O)c2scc(S(=O)(=O)N3CCOCC3)c2)ccc1

InChI:

InChI=1/C15H15ClN2O4S2/c16-11-2-1-3-12(8-11)17-15(19)14-9-13(10-23-14)24(20,21)18-4-6-22-7-5-18/h1-3,8-10H,4-7H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8681 kcal/mol

Physical Properties
Molecular Weight: 386.88 g/mol	logS: -4.10087	SlogP: 2.6747	Reactive groups: 0

Topological Properties
Globularity: 0.0324058	Sterimol/B1: 3.16342	Sterimol/B2: 4.19706	Sterimol/B3: 4.32442
Sterimol/B4: 5.94543	Sterimol/L: 17.5046

Surface and Volume Properties
Accessible surface: 582.224	Positive charged surface: 294.659	Negative charged surface: 287.565	Volume: 314.5
Hydrophobic surface: 475.325	Hydrophilic surface: 106.899

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.