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MMsINC code: MMs02029467

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)Cn1ccnc1SCC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C20H20ClN3O2S/c1-2-26-18-6-4-3-5-17(18)23-19(25)14-27-20-22-11-12-24(20)13-15-7-9-16(21)10-8-15/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)=88.7999 kcal/mol

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

Topological Properties
Globularity: 0.0968014	Sterimol/B1: 3.447	Sterimol/B2: 4.07609	Sterimol/B3: 5.56703
Sterimol/B4: 7.50789	Sterimol/L: 17.4384

Surface and Volume Properties
Accessible surface: 689.987	Positive charged surface: 414.58	Negative charged surface: 275.407	Volume: 374.125
Hydrophobic surface: 562.386	Hydrophilic surface: 127.601

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.