MMsINC Database Search


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MMsINC code: MMs00996863

Type: Neutral
Formula: C₁₉H₂₂ClNO₃S₂

SMILES:

Clc1ccc(cc1)C1SCCN1S(=O)(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H22ClNO3S2/c1-2-3-13-24-17-8-10-18(11-9-17)26(22,23)21-12-14-25-19(21)15-4-6-16(20)7-5-15/h4-11,19H,2-3,12-14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6415 kcal/mol

Physical Properties
Molecular Weight: 411.974 g/mol	logS: -5.91666	SlogP: 5.0507	Reactive groups: 0

Topological Properties
Globularity: 0.0728242	Sterimol/B1: 3.26753	Sterimol/B2: 4.66303	Sterimol/B3: 5.03821
Sterimol/B4: 6.74117	Sterimol/L: 16.9799

Surface and Volume Properties
Accessible surface: 619.756	Positive charged surface: 344.801	Negative charged surface: 274.954	Volume: 363.375
Hydrophobic surface: 495.72	Hydrophilic surface: 124.036

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.