MMsINC Database Search


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MMsINC code: MMs00945554

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃S₂

SMILES:

Clc1ccccc1CCNC(=O)c1ccc(NS(=O)(=O)c2sccc2)cc1

InChI:

InChI=1/C19H17ClN2O3S2/c20-17-5-2-1-4-14(17)11-12-21-19(23)15-7-9-16(10-8-15)22-27(24,25)18-6-3-13-26-18/h1-10,13,22H,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3426 kcal/mol

Physical Properties
Molecular Weight: 420.941 g/mol	logS: -5.72152	SlogP: 4.17477	Reactive groups: 0

Topological Properties
Globularity: 0.054101	Sterimol/B1: 3.47573	Sterimol/B2: 4.12158	Sterimol/B3: 4.31588
Sterimol/B4: 6.23319	Sterimol/L: 19.2651

Surface and Volume Properties
Accessible surface: 658.466	Positive charged surface: 296.819	Negative charged surface: 361.647	Volume: 362.125
Hydrophobic surface: 530.725	Hydrophilic surface: 127.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.