MMsINC Database Search


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MMsINC code: MMs02777536

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)Nc2cccc(C)c2C)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-16-5-4-6-22(17(16)2)25-23(27)15-26(19-9-7-18(24)8-10-19)31(28,29)21-13-11-20(30-3)12-14-21/h4-14H,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.78 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.53779	SlogP: 4.79944	Reactive groups: 0

Topological Properties
Globularity: 0.155782	Sterimol/B1: 4.42747	Sterimol/B2: 5.2194	Sterimol/B3: 5.79572
Sterimol/B4: 9.0273	Sterimol/L: 15.1688

Surface and Volume Properties
Accessible surface: 671.027	Positive charged surface: 350.722	Negative charged surface: 320.305	Volume: 411.875
Hydrophobic surface: 580.891	Hydrophilic surface: 90.136

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.