MMsINC Database Search


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MMsINC code: MMs00863608

Type: Neutral
Formula: C₁₉H₂₂ClNO₃S₂

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2Oc2ccc(SC)cc2)cc1

InChI:

InChI=1/C19H22ClNO3S2/c1-25-16-10-8-15(9-11-16)24-19-5-3-2-4-18(19)21-26(22,23)17-12-6-14(20)7-13-17/h6-13,18-19,21H,2-5H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9598 kcal/mol

Physical Properties
Molecular Weight: 411.974 g/mol	logS: -5.77919	SlogP: 4.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0682347	Sterimol/B1: 3.35893	Sterimol/B2: 3.98424	Sterimol/B3: 4.54946
Sterimol/B4: 6.43913	Sterimol/L: 20.1743

Surface and Volume Properties
Accessible surface: 638.146	Positive charged surface: 313.414	Negative charged surface: 324.732	Volume: 363
Hydrophobic surface: 523.684	Hydrophilic surface: 114.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.