MMsINC Database Search


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MMsINC code: MMs00186434

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C

InChI:

InChI=1/C23H22N2O4S/c1-17(26)20-7-6-8-21(15-20)24-23(27)19-13-11-18(12-14-19)16-25(30(2,28)29)22-9-4-3-5-10-22/h3-15H,16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.2 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.3486	SlogP: 4.3741	Reactive groups: 0

Topological Properties
Globularity: 0.0552087	Sterimol/B1: 3.70381	Sterimol/B2: 4.32204	Sterimol/B3: 4.37186
Sterimol/B4: 6.35014	Sterimol/L: 18.5742

Surface and Volume Properties
Accessible surface: 680.589	Positive charged surface: 357.675	Negative charged surface: 322.915	Volume: 393
Hydrophobic surface: 532.277	Hydrophilic surface: 148.312

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.