MMsINC Database Search


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MMsINC code: MMs02360014

Type: Neutral
Formula: C₂₄H₂₂N₂O₅S

SMILES:

S(OCCN1C(=O)C(NC1=O)(c1ccccc1)c1ccccc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O5S/c1-18-12-14-21(15-13-18)32(29,30)31-17-16-26-22(27)24(25-23(26)28,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6215 kcal/mol

Physical Properties
Molecular Weight: 450.515 g/mol	logS: -6.2338	SlogP: 3.50742	Reactive groups: 0

Topological Properties
Globularity: 0.180376	Sterimol/B1: 3.06513	Sterimol/B2: 3.42335	Sterimol/B3: 4.57442
Sterimol/B4: 8.57701	Sterimol/L: 15.5256

Surface and Volume Properties
Accessible surface: 628.802	Positive charged surface: 347.022	Negative charged surface: 281.78	Volume: 405.125
Hydrophobic surface: 500.784	Hydrophilic surface: 128.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.