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MMsINC code: MMs00054613

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂S

SMILES:

Clc1ncccc1C(=O)Nc1sc2CCc3cc(OC)ccc3-c2n1

InChI:

InChI=1/C18H14ClN3O2S/c1-24-11-5-6-12-10(9-11)4-7-14-15(12)21-18(25-14)22-17(23)13-3-2-8-20-16(13)19/h2-3,5-6,8-9H,4,7H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4834 kcal/mol

Physical Properties
Molecular Weight: 371.848 g/mol	logS: -5.43103	SlogP: 4.21794	Reactive groups: 0

Topological Properties
Globularity: 0.00980898	Sterimol/B1: 2.26651	Sterimol/B2: 2.7706	Sterimol/B3: 3.12186
Sterimol/B4: 8.73958	Sterimol/L: 17.8559

Surface and Volume Properties
Accessible surface: 597.102	Positive charged surface: 357.496	Negative charged surface: 239.606	Volume: 320.875
Hydrophobic surface: 516.754	Hydrophilic surface: 80.348

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.