MMsINC Database Search


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MMsINC code: MMs00745973

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1cc(C(=O)NC(=S)Nc2ccc(cc2)C(OCCCC)=O)c(OC)cc1

InChI:

InChI=1/C20H21ClN2O4S/c1-3-4-11-27-19(25)13-5-8-15(9-6-13)22-20(28)23-18(24)16-12-14(21)7-10-17(16)26-2/h5-10,12H,3-4,11H2,1-2H3,(H2,22,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.514 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -7.02896	SlogP: 4.4323	Reactive groups: 0

Topological Properties
Globularity: 0.015427	Sterimol/B1: 2.54367	Sterimol/B2: 4.34954	Sterimol/B3: 5.41013
Sterimol/B4: 5.66781	Sterimol/L: 23.345

Surface and Volume Properties
Accessible surface: 718.06	Positive charged surface: 433.288	Negative charged surface: 284.772	Volume: 381.5
Hydrophobic surface: 550.831	Hydrophilic surface: 167.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.