MMsINC Database Search


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MMsINC code: MMs00203596

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1cc(C)c(NC(=O)CN(S(=O)(=O)c2ccccc2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H21ClN2O4S/c1-16-14-17(23)8-13-21(16)24-22(26)15-25(18-9-11-19(29-2)12-10-18)30(27,28)20-6-4-3-5-7-20/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)=129.763 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -6.06387	SlogP: 4.49102	Reactive groups: 0

Topological Properties
Globularity: 0.195738	Sterimol/B1: 2.30196	Sterimol/B2: 4.79924	Sterimol/B3: 5.86311
Sterimol/B4: 9.4691	Sterimol/L: 16.3996

Surface and Volume Properties
Accessible surface: 661.864	Positive charged surface: 348.847	Negative charged surface: 313.017	Volume: 392.75
Hydrophobic surface: 572.375	Hydrophilic surface: 89.489

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.