MMsINC Database Search


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MMsINC code: MMs01495286

Type: Neutral
Formula: C₁₇H₁₆ClNO₄S

SMILES:

Clc1ccccc1S(=O)(=O)CCC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H16ClNO4S/c1-12(20)13-5-4-6-14(11-13)19-17(21)9-10-24(22,23)16-8-3-2-7-15(16)18/h2-8,11H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3368 kcal/mol

Physical Properties
Molecular Weight: 365.837 g/mol	logS: -4.45048	SlogP: 3.3451	Reactive groups: 0

Topological Properties
Globularity: 0.0352727	Sterimol/B1: 2.55963	Sterimol/B2: 3.34116	Sterimol/B3: 4.18898
Sterimol/B4: 7.30576	Sterimol/L: 16.8891

Surface and Volume Properties
Accessible surface: 598.079	Positive charged surface: 292.792	Negative charged surface: 305.287	Volume: 315
Hydrophobic surface: 460.9	Hydrophilic surface: 137.179

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.