MMsINC Database Search


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MMsINC code: MMs03956913

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃S

SMILES:

Clc1cc(\C=C\2/S\C(=N\c3ccccc3)\N(Cc3occc3)C/2=O)c(O)cc1

InChI:

InChI=1/C21H15ClN2O3S/c22-15-8-9-18(25)14(11-15)12-19-20(26)24(13-17-7-4-10-27-17)21(28-19)23-16-5-2-1-3-6-16/h1-12,25H,13H2/b19-12+,23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.612 kcal/mol

Physical Properties
Molecular Weight: 410.881 g/mol	logS: -6.79511	SlogP: 5.7092	Reactive groups: 0

Topological Properties
Globularity: 0.144354	Sterimol/B1: 4.51909	Sterimol/B2: 4.64721	Sterimol/B3: 4.9619
Sterimol/B4: 6.30302	Sterimol/L: 15.5933

Surface and Volume Properties
Accessible surface: 624.455	Positive charged surface: 289.198	Negative charged surface: 335.257	Volume: 357.25
Hydrophobic surface: 503.844	Hydrophilic surface: 120.611

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.