MMsINC Database Search


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MMsINC code: MMs02975408

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-30-21-11-13-22(14-12-21)31(28,29)26(20-9-7-19(24)8-10-20)17-23(27)25-16-15-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0501 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -5.90891	SlogP: 3.90277	Reactive groups: 0

Topological Properties
Globularity: 0.0561217	Sterimol/B1: 2.10417	Sterimol/B2: 3.04203	Sterimol/B3: 5.15104
Sterimol/B4: 12.2398	Sterimol/L: 20.2255

Surface and Volume Properties
Accessible surface: 743.454	Positive charged surface: 415.498	Negative charged surface: 327.956	Volume: 417.625
Hydrophobic surface: 647.419	Hydrophilic surface: 96.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.