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MMsINC code: MMs02029471

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃S

SMILES:

Clc1ccc(cc1)Cn1ccnc1SCC(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20ClN3O3S/c1-26-17-8-7-16(11-18(17)27-2)23-19(25)13-28-20-22-9-10-24(20)12-14-3-5-15(21)6-4-14/h3-11H,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.438 kcal/mol

Physical Properties
Molecular Weight: 417.917 g/mol	logS: -6.10563	SlogP: 4.5992	Reactive groups: 0

Topological Properties
Globularity: 0.0868658	Sterimol/B1: 2.45887	Sterimol/B2: 3.09163	Sterimol/B3: 6.91435
Sterimol/B4: 8.12873	Sterimol/L: 18.6326

Surface and Volume Properties
Accessible surface: 696.861	Positive charged surface: 458.649	Negative charged surface: 238.212	Volume: 378.25
Hydrophobic surface: 577.977	Hydrophilic surface: 118.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.