MMsINC Database Search


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MMsINC code: MMs02054266

Type: Neutral
Formula: C₁₇H₁₆ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(cc2)C(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0205 kcal/mol

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

Topological Properties
Globularity: 0.0396221	Sterimol/B1: 3.44649	Sterimol/B2: 4.0109	Sterimol/B3: 4.16115
Sterimol/B4: 5.07041	Sterimol/L: 20.072

Surface and Volume Properties
Accessible surface: 616.19	Positive charged surface: 291.336	Negative charged surface: 324.855	Volume: 315.875
Hydrophobic surface: 471.995	Hydrophilic surface: 144.195

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.