MMsINC Database Search


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MMsINC code: MMs00226704

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)N1CCCCC1

InChI:

InChI=1/C21H23ClN2O2S/c22-16-10-4-2-8-14(16)19(25)23-20-18(15-9-3-5-11-17(15)27-20)21(26)24-12-6-1-7-13-24/h2,4,8,10H,1,3,5-7,9,11-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3046 kcal/mol

Physical Properties
Molecular Weight: 402.946 g/mol	logS: -5.93727	SlogP: 5.15864	Reactive groups: 0

Topological Properties
Globularity: 0.0866403	Sterimol/B1: 3.59966	Sterimol/B2: 4.66314	Sterimol/B3: 5.49747
Sterimol/B4: 6.83118	Sterimol/L: 15.9161

Surface and Volume Properties
Accessible surface: 632.188	Positive charged surface: 387.279	Negative charged surface: 244.91	Volume: 372
Hydrophobic surface: 587.195	Hydrophilic surface: 44.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.