MMsINC Database Search


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MMsINC code: MMs01027151

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂S

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2occc2)cccc3)cc1

InChI:

InChI=1/C20H15ClN2O2S/c21-13-7-9-15(10-8-13)26-19-16-5-1-2-6-17(16)23-18(19)20(24)22-12-14-4-3-11-25-14/h1-11,23H,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3435 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -7.07285	SlogP: 5.7619	Reactive groups: 0

Topological Properties
Globularity: 0.103758	Sterimol/B1: 3.14718	Sterimol/B2: 4.09773	Sterimol/B3: 4.75474
Sterimol/B4: 9.96513	Sterimol/L: 15.1159

Surface and Volume Properties
Accessible surface: 633.628	Positive charged surface: 286.384	Negative charged surface: 344.197	Volume: 343
Hydrophobic surface: 561.75	Hydrophilic surface: 71.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.