MMsINC Database Search


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MMsINC code: MMs02154353

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂S

SMILES:

Clc1ccc(NC(=S)Nc2ccc(NC(=O)c3ccccc3O)cc2)cc1

InChI:

InChI=1/C20H16ClN3O2S/c21-13-5-7-15(8-6-13)23-20(27)24-16-11-9-14(10-12-16)22-19(26)17-3-1-2-4-18(17)25/h1-12,25H,(H,22,26)(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.152 kcal/mol

Physical Properties
Molecular Weight: 397.886 g/mol	logS: -6.81102	SlogP: 5.1068	Reactive groups: 0

Topological Properties
Globularity: 0.0188483	Sterimol/B1: 2.55394	Sterimol/B2: 3.11047	Sterimol/B3: 3.4648
Sterimol/B4: 6.2432	Sterimol/L: 21.6219

Surface and Volume Properties
Accessible surface: 656.763	Positive charged surface: 329.787	Negative charged surface: 326.976	Volume: 352.125
Hydrophobic surface: 494.857	Hydrophilic surface: 161.906

Pharmacophoric Properties
Hydrogen bond donors: 4	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.