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MMsINC code: MMs02029473

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)Cn1ccnc1SCC(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H18ClN3O3S/c21-15-3-1-14(2-4-15)12-24-8-7-22-20(24)28-13-19(25)23-16-5-6-17-18(11-16)27-10-9-26-17/h1-8,11H,9-10,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6265 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -6.25447	SlogP: 4.3532	Reactive groups: 0

Topological Properties
Globularity: 0.0470954	Sterimol/B1: 3.63381	Sterimol/B2: 4.1964	Sterimol/B3: 5.63904
Sterimol/B4: 6.56894	Sterimol/L: 19.0973

Surface and Volume Properties
Accessible surface: 677.717	Positive charged surface: 423.544	Negative charged surface: 254.173	Volume: 367.5
Hydrophobic surface: 555.297	Hydrophilic surface: 122.42

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.