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MMsINC code: MMs02029468

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)Cn1ccnc1SCC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H20ClN3O2S/c1-2-26-18-9-7-17(8-10-18)23-19(25)14-27-20-22-11-12-24(20)13-15-3-5-16(21)6-4-15/h3-12H,2,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5995 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.38246	SlogP: 4.9807	Reactive groups: 0

Topological Properties
Globularity: 0.0369517	Sterimol/B1: 3.61945	Sterimol/B2: 4.15048	Sterimol/B3: 5.41585
Sterimol/B4: 6.76832	Sterimol/L: 20.5071

Surface and Volume Properties
Accessible surface: 693.528	Positive charged surface: 415.825	Negative charged surface: 277.703	Volume: 371.375
Hydrophobic surface: 559.54	Hydrophilic surface: 133.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.