MMsINC Database Search


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MMsINC code: MMs02976857

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)N1CCCCCC1

InChI:

InChI=1/C21H25ClN2O3S/c22-19-12-10-18(11-13-19)16-24(28(26,27)20-8-4-3-5-9-20)17-21(25)23-14-6-1-2-7-15-23/h3-5,8-13H,1-2,6-7,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7092 kcal/mol

Physical Properties
Molecular Weight: 420.961 g/mol	logS: -4.82313	SlogP: 4.1999	Reactive groups: 0

Topological Properties
Globularity: 0.104611	Sterimol/B1: 2.35897	Sterimol/B2: 3.66963	Sterimol/B3: 4.50185
Sterimol/B4: 9.91969	Sterimol/L: 16.129

Surface and Volume Properties
Accessible surface: 633.704	Positive charged surface: 354.203	Negative charged surface: 279.502	Volume: 388.625
Hydrophobic surface: 571.611	Hydrophilic surface: 62.093

Pharmacophoric Properties
Hydrogen bond donors: 0	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.