MMsINC Database Search


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MMsINC code: MMs02912111

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)Cn1cc(S(=O)(=O)CC(=O)N2CCOCC2)c2c1cccc2

InChI:

InChI=1/C21H21ClN2O4S/c22-17-7-5-16(6-8-17)13-24-14-20(18-3-1-2-4-19(18)24)29(26,27)15-21(25)23-9-11-28-12-10-23/h1-8,14H,9-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9041 kcal/mol

Physical Properties
Molecular Weight: 432.928 g/mol	logS: -4.56973	SlogP: 3.2419	Reactive groups: 0

Topological Properties
Globularity: 0.136529	Sterimol/B1: 2.18344	Sterimol/B2: 2.39616	Sterimol/B3: 6.46206
Sterimol/B4: 10.21	Sterimol/L: 16.0248

Surface and Volume Properties
Accessible surface: 671.918	Positive charged surface: 372.709	Negative charged surface: 294.494	Volume: 384.75
Hydrophobic surface: 553.793	Hydrophilic surface: 118.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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.