MMsINC Database Search


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MMsINC code: MMs00186579

Type: Neutral
Formula: C₁₆H₁₆ClNO₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(OC)=O)ccc1

InChI:

InChI=1/C16H16ClNO4S/c1-12-6-8-15(9-7-12)23(20,21)18(11-16(19)22-2)14-5-3-4-13(17)10-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0128 kcal/mol

Physical Properties
Molecular Weight: 353.826 g/mol	logS: -4.73868	SlogP: 3.01672	Reactive groups: 1

Topological Properties
Globularity: 0.115002	Sterimol/B1: 3.36675	Sterimol/B2: 4.74536	Sterimol/B3: 5.03407
Sterimol/B4: 6.70613	Sterimol/L: 14.6805

Surface and Volume Properties
Accessible surface: 573.657	Positive charged surface: 311.428	Negative charged surface: 262.229	Volume: 309.75
Hydrophobic surface: 493.69	Hydrophilic surface: 79.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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.