MMsINC Database Search


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MMsINC code: MMs01451534

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₄S

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccc(cc1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H18ClN3O4S/c1-14(26)23-16-8-10-17(11-9-16)24-21(27)15-6-12-18(13-7-15)30(28,29)25-20-5-3-2-4-19(20)22/h2-13,25H,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.803 kcal/mol

Physical Properties
Molecular Weight: 443.911 g/mol	logS: -5.96045	SlogP: 4.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0402783	Sterimol/B1: 3.98163	Sterimol/B2: 4.93351	Sterimol/B3: 5.37359
Sterimol/B4: 5.42503	Sterimol/L: 19.2309

Surface and Volume Properties
Accessible surface: 685.015	Positive charged surface: 336.561	Negative charged surface: 348.453	Volume: 381.125
Hydrophobic surface: 518.434	Hydrophilic surface: 166.581

Pharmacophoric Properties
Hydrogen bond donors: 3	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.