MMsINC Database Search


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MMsINC code: MMs00285984

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)N(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4998 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -5.83754	SlogP: 5.01454	Reactive groups: 0

Topological Properties
Globularity: 0.0821519	Sterimol/B1: 2.5369	Sterimol/B2: 5.13357	Sterimol/B3: 5.83283
Sterimol/B4: 7.14767	Sterimol/L: 16.1255

Surface and Volume Properties
Accessible surface: 607.411	Positive charged surface: 366.413	Negative charged surface: 240.999	Volume: 364.875
Hydrophobic surface: 531.661	Hydrophilic surface: 75.75

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.