MMsINC Database Search


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MMsINC code: MMs00187666

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccccc1OC)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C24H26N2O4S/c1-17-9-14-21(15-18(17)2)26(31(4,28)29)16-19-10-12-20(13-11-19)24(27)25-22-7-5-6-8-23(22)30-3/h5-15H,16H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.076 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -6.03455	SlogP: 4.79694	Reactive groups: 0

Topological Properties
Globularity: 0.0583171	Sterimol/B1: 2.01025	Sterimol/B2: 3.34476	Sterimol/B3: 4.48206
Sterimol/B4: 9.41401	Sterimol/L: 18.1147

Surface and Volume Properties
Accessible surface: 724.52	Positive charged surface: 450.96	Negative charged surface: 273.56	Volume: 416.25
Hydrophobic surface: 630.554	Hydrophilic surface: 93.966

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.