MMsINC Database Search


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MMsINC code: MMs02813999

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂S

SMILES:

Clc1cc2c([nH]c(C(=O)NCc3cc(OC)ccc3)c2Sc2ccccc2)cc1

InChI:

InChI=1/C23H19ClN2O2S/c1-28-17-7-5-6-15(12-17)14-25-23(27)21-22(29-18-8-3-2-4-9-18)19-13-16(24)10-11-20(19)26-21/h2-13,26H,14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6099 kcal/mol

Physical Properties
Molecular Weight: 422.936 g/mol	logS: -7.37166	SlogP: 6.1775	Reactive groups: 0

Topological Properties
Globularity: 0.0720104	Sterimol/B1: 3.8136	Sterimol/B2: 4.53838	Sterimol/B3: 5.81874
Sterimol/B4: 6.83152	Sterimol/L: 17.9317

Surface and Volume Properties
Accessible surface: 700.205	Positive charged surface: 376.194	Negative charged surface: 321.393	Volume: 388
Hydrophobic surface: 632.27	Hydrophilic surface: 67.935

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