MMsINC Database Search


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MMsINC code: MMs00572698

Type: Neutral
Formula: C₁₆H₁₈ClNO₅S

SMILES:

Clc1cc(OC)c(S(=O)(=O)NCCOc2ccccc2)cc1OC

InChI:

InChI=1/C16H18ClNO5S/c1-21-14-11-16(15(22-2)10-13(14)17)24(19,20)18-8-9-23-12-6-4-3-5-7-12/h3-7,10-11,18H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4978 kcal/mol

Physical Properties
Molecular Weight: 371.841 g/mol	logS: -3.90263	SlogP: 2.7145	Reactive groups: 0

Topological Properties
Globularity: 0.102167	Sterimol/B1: 2.21135	Sterimol/B2: 4.6225	Sterimol/B3: 4.86861
Sterimol/B4: 8.50568	Sterimol/L: 16.3668

Surface and Volume Properties
Accessible surface: 608.349	Positive charged surface: 357.906	Negative charged surface: 250.444	Volume: 319
Hydrophobic surface: 517.869	Hydrophilic surface: 90.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.