MMsINC Database Search


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MMsINC code: MMs02963524

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S

SMILES:

Clc1ccccc1CCNC(=O)CCS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H20ClNO4S/c1-24-15-6-8-16(9-7-15)25(22,23)13-11-18(21)20-12-10-14-4-2-3-5-17(14)19/h2-9H,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3894 kcal/mol

Physical Properties
Molecular Weight: 381.88 g/mol	logS: -4.1941	SlogP: 2.87127	Reactive groups: 0

Topological Properties
Globularity: 0.0465867	Sterimol/B1: 2.20499	Sterimol/B2: 3.65939	Sterimol/B3: 4.55958
Sterimol/B4: 6.91999	Sterimol/L: 20.8638

Surface and Volume Properties
Accessible surface: 649.74	Positive charged surface: 365.219	Negative charged surface: 284.522	Volume: 339.625
Hydrophobic surface: 534.709	Hydrophilic surface: 115.031

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.