MMsINC Database Search


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MMsINC code: MMs02787347

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C24H24N2O5S/c1-3-31-24(28)20-9-13-21(14-10-20)25-23(27)19-11-15-22(16-12-19)26(32(2,29)30)17-18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.145 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.74527	SlogP: 4.3482	Reactive groups: 0

Topological Properties
Globularity: 0.0310226	Sterimol/B1: 3.45826	Sterimol/B2: 3.80264	Sterimol/B3: 3.86038
Sterimol/B4: 6.76376	Sterimol/L: 22.4278

Surface and Volume Properties
Accessible surface: 732.091	Positive charged surface: 415.818	Negative charged surface: 316.273	Volume: 419.5
Hydrophobic surface: 563.554	Hydrophilic surface: 168.537

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.