MMsINC Database Search


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MMsINC code: MMs01759596

Type: Neutral
Formula: C₂₄H₂₂N₂O₄S

SMILES:

S1(=O)(=O)N(CC)C(C(=O)c2ccccc2)=C(Nc2ccc(OC)cc2)c2c1cccc2

InChI:

InChI=1/C24H22N2O4S/c1-3-26-23(24(27)17-9-5-4-6-10-17)22(25-18-13-15-19(30-2)16-14-18)20-11-7-8-12-21(20)31(26,28)29/h4-16,25H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.582 kcal/mol

Physical Properties
Molecular Weight: 434.516 g/mol	logS: -6.1254	SlogP: 4.383	Reactive groups: 1

Topological Properties
Globularity: 0.140038	Sterimol/B1: 3.07534	Sterimol/B2: 4.96732	Sterimol/B3: 5.49123
Sterimol/B4: 8.81897	Sterimol/L: 14.9205

Surface and Volume Properties
Accessible surface: 622.401	Positive charged surface: 368.394	Negative charged surface: 254.008	Volume: 393.5
Hydrophobic surface: 499.169	Hydrophilic surface: 123.232

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.