MMsINC Database Search


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MMsINC code: MMs01238580

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(OC)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.756 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.89198	SlogP: 4.26652	Reactive groups: 0

Topological Properties
Globularity: 0.0500797	Sterimol/B1: 2.56827	Sterimol/B2: 3.54735	Sterimol/B3: 4.23781
Sterimol/B4: 7.16742	Sterimol/L: 22.5089

Surface and Volume Properties
Accessible surface: 707.707	Positive charged surface: 414.543	Negative charged surface: 293.164	Volume: 416
Hydrophobic surface: 564.304	Hydrophilic surface: 143.403

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.