MMsINC Database Search


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MMsINC code: MMs03178885

Type: Neutral
Formula: C₁₁H₁₆ClNO₃S

SMILES:

Clc1cc(S(=O)(=O)NCCC)c(OCC)cc1

InChI:

InChI=1/C11H16ClNO3S/c1-3-7-13-17(14,15)11-8-9(12)5-6-10(11)16-4-2/h5-6,8,13H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1018 kcal/mol

Physical Properties
Molecular Weight: 277.772 g/mol	logS: -2.86372	SlogP: 2.427	Reactive groups: 0

Topological Properties
Globularity: 0.139329	Sterimol/B1: 2.21149	Sterimol/B2: 4.65953	Sterimol/B3: 5.18663
Sterimol/B4: 5.47679	Sterimol/L: 13.6527

Surface and Volume Properties
Accessible surface: 465.301	Positive charged surface: 239.705	Negative charged surface: 225.597	Volume: 244.25
Hydrophobic surface: 341.522	Hydrophilic surface: 123.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.