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MMsINC code: MMs02039763

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃S

SMILES:

Clc1ccc(cc1)-c1[nH]c(SCCNC(=O)c2cccc(OC)c2OC)nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3562 kcal/mol

Physical Properties
Molecular Weight: 417.917 g/mol	logS: -6.78294	SlogP: 4.2694	Reactive groups: 0

Topological Properties
Globularity: 0.00601012	Sterimol/B1: 2.59722	Sterimol/B2: 2.96071	Sterimol/B3: 3.77746
Sterimol/B4: 6.10071	Sterimol/L: 24.7573

Surface and Volume Properties
Accessible surface: 712.061	Positive charged surface: 444.129	Negative charged surface: 267.932	Volume: 377.375
Hydrophobic surface: 586.734	Hydrophilic surface: 125.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.