MMsINC Database Search


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MMsINC code: MMs02597462

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)CSCC(=O)Nc2c(cccc2CC)CC)cc1

InChI:

InChI=1/C20H23ClN2O2S/c1-3-14-6-5-7-15(4-2)20(14)23-19(25)13-26-12-18(24)22-17-10-8-16(21)9-11-17/h5-11H,3-4,12-13H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.812 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -6.66095	SlogP: 4.77514	Reactive groups: 0

Topological Properties
Globularity: 0.0390933	Sterimol/B1: 2.51687	Sterimol/B2: 3.10075	Sterimol/B3: 4.10169
Sterimol/B4: 9.06931	Sterimol/L: 20.7482

Surface and Volume Properties
Accessible surface: 682.667	Positive charged surface: 381.42	Negative charged surface: 301.247	Volume: 368.625
Hydrophobic surface: 540.042	Hydrophilic surface: 142.625

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.