MMsINC Database Search


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MMsINC code: MMs01670767

Type: Neutral
Formula: C₁₆H₁₆ClNO₄S

SMILES:

Clc1ccc(cc1)C(NS(=O)(=O)c1cc2OCCOc2cc1)C

InChI:

InChI=1/C16H16ClNO4S/c1-11(12-2-4-13(17)5-3-12)18-23(19,20)14-6-7-15-16(10-14)22-9-8-21-15/h2-7,10-11,18H,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8439 kcal/mol

Physical Properties
Molecular Weight: 353.826 g/mol	logS: -4.30186	SlogP: 3.2462	Reactive groups: 0

Topological Properties
Globularity: 0.184394	Sterimol/B1: 2.28873	Sterimol/B2: 3.88303	Sterimol/B3: 6.42804
Sterimol/B4: 7.5314	Sterimol/L: 13.9727

Surface and Volume Properties
Accessible surface: 561.988	Positive charged surface: 300.516	Negative charged surface: 261.471	Volume: 301.75
Hydrophobic surface: 453.23	Hydrophilic surface: 108.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.