MMsINC Database Search


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MMsINC code: MMs00956085

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂S

SMILES:

Clc1ccc(OCC(=O)Nc2n3c(nc2-c2sccc2)C=C(C=C3)C)cc1

InChI:

InChI=1/C20H16ClN3O2S/c1-13-8-9-24-17(11-13)22-19(16-3-2-10-27-16)20(24)23-18(25)12-26-15-6-4-14(21)5-7-15/h2-11H,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.387 kcal/mol

Physical Properties
Molecular Weight: 397.886 g/mol	logS: -6.05621	SlogP: 5.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0401594	Sterimol/B1: 2.48522	Sterimol/B2: 3.43491	Sterimol/B3: 3.44059
Sterimol/B4: 10.9541	Sterimol/L: 18.8036

Surface and Volume Properties
Accessible surface: 659.147	Positive charged surface: 317.227	Negative charged surface: 341.92	Volume: 354.875
Hydrophobic surface: 595.596	Hydrophilic surface: 63.551

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.