MMsINC Database Search


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MMsINC code: MMs01509088

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C20H23ClN2O3S/c1-14(2)16-7-3-4-8-18(16)22-20(24)15-9-10-17(21)19(13-15)27(25,26)23-11-5-6-12-23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2628 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.74601	SlogP: 4.5002	Reactive groups: 0

Topological Properties
Globularity: 0.0546226	Sterimol/B1: 2.31673	Sterimol/B2: 3.1592	Sterimol/B3: 5.94779
Sterimol/B4: 7.27234	Sterimol/L: 17.4474

Surface and Volume Properties
Accessible surface: 641.283	Positive charged surface: 369.63	Negative charged surface: 271.653	Volume: 368.125
Hydrophobic surface: 518.232	Hydrophilic surface: 123.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.