MMsINC Database Search


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MMsINC code: MMs00844351

Type: Neutral
Formula: C₁₆H₁₆ClNO₃S

SMILES:

Clc1ccc(NC(=O)CCS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C16H16ClNO3S/c1-12-2-8-15(9-3-12)22(20,21)11-10-16(19)18-14-6-4-13(17)5-7-14/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0692 kcal/mol

Physical Properties
Molecular Weight: 337.827 g/mol	logS: -4.61213	SlogP: 3.45092	Reactive groups: 0

Topological Properties
Globularity: 0.0468576	Sterimol/B1: 3.02306	Sterimol/B2: 3.43685	Sterimol/B3: 4.00089
Sterimol/B4: 6.1781	Sterimol/L: 19.0038

Surface and Volume Properties
Accessible surface: 585.979	Positive charged surface: 282.396	Negative charged surface: 303.583	Volume: 296.75
Hydrophobic surface: 486.398	Hydrophilic surface: 99.581

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.