MMsINC Database Search


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MMsINC code: MMs02777726

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)Nc2cc(ccc2)C)ccc1

InChI:

InChI=1/C22H21ClN2O4S/c1-16-5-3-7-18(13-16)24-22(26)15-25(19-8-4-6-17(23)14-19)30(27,28)21-11-9-20(29-2)10-12-21/h3-14H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.973 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -6.37732	SlogP: 4.49102	Reactive groups: 0

Topological Properties
Globularity: 0.180986	Sterimol/B1: 2.86584	Sterimol/B2: 4.86702	Sterimol/B3: 5.19495
Sterimol/B4: 8.76492	Sterimol/L: 15.3633

Surface and Volume Properties
Accessible surface: 668.324	Positive charged surface: 368.337	Negative charged surface: 299.986	Volume: 396.25
Hydrophobic surface: 575.294	Hydrophilic surface: 93.03

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: 1

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Ions/Tautomers related molecules: no related molecules available.