MMsINC Database Search


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MMsINC code: MMs02783447

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)CN(S(=O)(=O)c1ccc(OC)cc1)Cc1ccccc1

InChI:

InChI=1/C23H23ClN2O4S/c1-30-20-11-13-21(14-12-20)31(28,29)26(16-18-7-3-2-4-8-18)17-23(27)25-15-19-9-5-6-10-22(19)24/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)=78.8846 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -5.79148	SlogP: 4.3887	Reactive groups: 0

Topological Properties
Globularity: 0.0834218	Sterimol/B1: 2.48437	Sterimol/B2: 2.96433	Sterimol/B3: 5.71869
Sterimol/B4: 13.7286	Sterimol/L: 16.8849

Surface and Volume Properties
Accessible surface: 715.441	Positive charged surface: 402.951	Negative charged surface: 312.49	Volume: 415.25
Hydrophobic surface: 623.439	Hydrophilic surface: 92.002

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.