MMsINC Database Search


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MMsINC code: MMs00186126

Type: Neutral
Formula: C₁₆H₁₆ClNO₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(OC)=O)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7841 kcal/mol

Physical Properties
Molecular Weight: 353.826 g/mol	logS: -4.42523	SlogP: 3.01672	Reactive groups: 1

Topological Properties
Globularity: 0.128115	Sterimol/B1: 2.5164	Sterimol/B2: 5.3636	Sterimol/B3: 5.66305
Sterimol/B4: 5.74753	Sterimol/L: 14.0775

Surface and Volume Properties
Accessible surface: 541.733	Positive charged surface: 292.053	Negative charged surface: 249.68	Volume: 304.875
Hydrophobic surface: 460.735	Hydrophilic surface: 80.998

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.