MMsINC Database Search


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MMsINC code: MMs02779689

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc(C)c(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-16-8-11-19(12-9-16)31(28,29)26(21-13-10-18(24)14-17(21)2)15-23(27)25-20-6-4-5-7-22(20)30-3/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)=135.662 kcal/mol

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

Topological Properties
Globularity: 0.109572	Sterimol/B1: 2.8511	Sterimol/B2: 4.56856	Sterimol/B3: 5.18051
Sterimol/B4: 10.3328	Sterimol/L: 17.813

Surface and Volume Properties
Accessible surface: 704.443	Positive charged surface: 396.717	Negative charged surface: 307.726	Volume: 412.375
Hydrophobic surface: 622.777	Hydrophilic surface: 81.666

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.