MMsINC Database Search


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MMsINC code: MMs00895324

Type: Neutral
Formula: C₁₇H₁₈ClNO₄S

SMILES:

Clc1cccc(NC(=O)CCS(=O)(=O)c2ccc(OC)cc2)c1C

InChI:

InChI=1/C17H18ClNO4S/c1-12-15(18)4-3-5-16(12)19-17(20)10-11-24(21,22)14-8-6-13(23-2)7-9-14/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1631 kcal/mol

Physical Properties
Molecular Weight: 367.853 g/mol	logS: -4.34906	SlogP: 3.45952	Reactive groups: 0

Topological Properties
Globularity: 0.0547723	Sterimol/B1: 2.47254	Sterimol/B2: 3.02399	Sterimol/B3: 4.95267
Sterimol/B4: 6.41925	Sterimol/L: 19.6922

Surface and Volume Properties
Accessible surface: 613.907	Positive charged surface: 335.782	Negative charged surface: 278.125	Volume: 324.625
Hydrophobic surface: 513.714	Hydrophilic surface: 100.193

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.