MMsINC Database Search


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MMsINC code: MMs01508550

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(cc3)C(C)C)CC2)cc1

InChI:

InChI=1/C21H25ClN2O4S/c1-16(2)17-3-9-20(10-4-17)29(26,27)24-13-11-23(12-14-24)21(25)15-28-19-7-5-18(22)6-8-19/h3-10,16H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8886 kcal/mol

Physical Properties
Molecular Weight: 436.96 g/mol	logS: -5.59723	SlogP: 3.3753	Reactive groups: 0

Topological Properties
Globularity: 0.0646284	Sterimol/B1: 3.81191	Sterimol/B2: 4.30698	Sterimol/B3: 4.554
Sterimol/B4: 6.32241	Sterimol/L: 21.3548

Surface and Volume Properties
Accessible surface: 710.748	Positive charged surface: 403.839	Negative charged surface: 306.909	Volume: 395.375
Hydrophobic surface: 574.344	Hydrophilic surface: 136.404

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.