MMsINC Database Search


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MMsINC code: MMs02780627

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-16-12-17(2)14-19(13-16)25-23(27)15-26(20-6-4-18(24)5-7-20)31(28,29)22-10-8-21(30-3)9-11-22/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)=119.976 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.85124	SlogP: 4.79944	Reactive groups: 0

Topological Properties
Globularity: 0.243954	Sterimol/B1: 3.05479	Sterimol/B2: 4.14717	Sterimol/B3: 6.15897
Sterimol/B4: 8.63231	Sterimol/L: 16.1794

Surface and Volume Properties
Accessible surface: 699.554	Positive charged surface: 387.748	Negative charged surface: 311.806	Volume: 411.875
Hydrophobic surface: 606.352	Hydrophilic surface: 93.202

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.