MMsINC Database Search


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MMsINC code: MMs01691193

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)N(CCOc2ccccc2)C)C)cc1

InChI:

InChI=1/C18H21ClN2O4S/c1-20(12-13-25-16-6-4-3-5-7-16)18(22)14-21(2)26(23,24)17-10-8-15(19)9-11-17/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7493 kcal/mol

Physical Properties
Molecular Weight: 396.895 g/mol	logS: -3.94403	SlogP: 2.4979	Reactive groups: 0

Topological Properties
Globularity: 0.252641	Sterimol/B1: 2.16885	Sterimol/B2: 4.95429	Sterimol/B3: 6.33677
Sterimol/B4: 8.58208	Sterimol/L: 14.1926

Surface and Volume Properties
Accessible surface: 628.035	Positive charged surface: 368.098	Negative charged surface: 259.937	Volume: 357.5
Hydrophobic surface: 561.095	Hydrophilic surface: 66.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.