MMsINC Database Search


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MMsINC code: MMs02725122

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C)C)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H22N2O3S/c1-15-4-6-18(7-5-15)22(25)23-19-8-10-21(11-9-19)28(26,27)24-20-13-16(2)12-17(3)14-20/h4-14,24H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3932 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.43847	SlogP: 4.66496	Reactive groups: 0

Topological Properties
Globularity: 0.111539	Sterimol/B1: 3.67256	Sterimol/B2: 4.54123	Sterimol/B3: 4.92156
Sterimol/B4: 7.1013	Sterimol/L: 18.0635

Surface and Volume Properties
Accessible surface: 673.248	Positive charged surface: 376.118	Negative charged surface: 297.13	Volume: 372.75
Hydrophobic surface: 555.835	Hydrophilic surface: 117.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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.