MMsINC Database Search


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MMsINC code: MMs00894245

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C23H23ClN2O3S/c1-26(17-19-10-6-3-7-11-19)23(27)22(16-18-8-4-2-5-9-18)25-30(28,29)21-14-12-20(24)13-15-21/h2-15,22,25H,16-17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.403 kcal/mol

Physical Properties
Molecular Weight: 442.967 g/mol	logS: -5.621	SlogP: 4.15457	Reactive groups: 0

Topological Properties
Globularity: 0.18325	Sterimol/B1: 2.2	Sterimol/B2: 6.41324	Sterimol/B3: 6.44592
Sterimol/B4: 6.86864	Sterimol/L: 15.0418

Surface and Volume Properties
Accessible surface: 669.137	Positive charged surface: 349.805	Negative charged surface: 319.332	Volume: 400.125
Hydrophobic surface: 595.832	Hydrophilic surface: 73.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.