MMsINC Database Search


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MMsINC code: MMs00942398

Type: Neutral
Formula: C₂₂H₂₈ClNO₃S

SMILES:

Clc1ccc(cc1)CSCCC(=O)NCCc1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C22H28ClNO3S/c1-3-26-20-10-7-17(15-21(20)27-4-2)11-13-24-22(25)12-14-28-16-18-5-8-19(23)9-6-18/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2008 kcal/mol

Physical Properties
Molecular Weight: 421.989 g/mol	logS: -5.72365	SlogP: 5.38597	Reactive groups: 0

Topological Properties
Globularity: 0.0237329	Sterimol/B1: 2.45996	Sterimol/B2: 2.48919	Sterimol/B3: 5.04735
Sterimol/B4: 8.53162	Sterimol/L: 25.6627

Surface and Volume Properties
Accessible surface: 792.366	Positive charged surface: 502.576	Negative charged surface: 289.79	Volume: 411.375
Hydrophobic surface: 652.527	Hydrophilic surface: 139.839

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.