MMsINC Database Search


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MMsINC code: MMs00220904

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CC(=O)NCc2occc2)cc1

InChI:

InChI=1/C21H21ClN2O4S/c1-16-4-6-17(7-5-16)14-24(15-21(25)23-13-19-3-2-12-28-19)29(26,27)20-10-8-18(22)9-11-20/h2-12H,13-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0135 kcal/mol

Physical Properties
Molecular Weight: 432.928 g/mol	logS: -5.96659	SlogP: 4.28152	Reactive groups: 0

Topological Properties
Globularity: 0.124196	Sterimol/B1: 2.35389	Sterimol/B2: 3.51363	Sterimol/B3: 5.9577
Sterimol/B4: 8.47362	Sterimol/L: 16.614

Surface and Volume Properties
Accessible surface: 678.149	Positive charged surface: 329.549	Negative charged surface: 348.601	Volume: 386.25
Hydrophobic surface: 558.414	Hydrophilic surface: 119.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.