MMsINC Database Search


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MMsINC code: MMs00863915

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc2)c(cc1)C

InChI:

InChI=1/C23H23ClN2O4S/c1-17-8-9-19(24)14-22(17)25-23(27)16-26(15-18-6-4-3-5-7-18)31(28,29)21-12-10-20(30-2)11-13-21/h3-14H,15-16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2022 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.00791	SlogP: 4.75302	Reactive groups: 0

Topological Properties
Globularity: 0.0666414	Sterimol/B1: 2.34418	Sterimol/B2: 3.65026	Sterimol/B3: 3.97743
Sterimol/B4: 11.0256	Sterimol/L: 16.293

Surface and Volume Properties
Accessible surface: 673.329	Positive charged surface: 373.209	Negative charged surface: 300.12	Volume: 415.5
Hydrophobic surface: 587.681	Hydrophilic surface: 85.648

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: 0

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Ions/Tautomers related molecules: no related molecules available.