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MMsINC code: MMs02029320

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccccc1CNC(=O)CSc1nccn1-c1ccccc1OC

InChI:

InChI=1/C19H18ClN3O2S/c1-25-17-9-5-4-8-16(17)23-11-10-21-19(23)26-13-18(24)22-12-14-6-2-3-7-15(14)20/h2-11H,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7264 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.05525	SlogP: 4.2092	Reactive groups: 0

Topological Properties
Globularity: 0.0676942	Sterimol/B1: 2.10269	Sterimol/B2: 2.30782	Sterimol/B3: 5.86711
Sterimol/B4: 8.03106	Sterimol/L: 18.5411

Surface and Volume Properties
Accessible surface: 658.73	Positive charged surface: 401.217	Negative charged surface: 257.512	Volume: 355.5
Hydrophobic surface: 557.265	Hydrophilic surface: 101.465

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.