MMsINC Database Search


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MMsINC code: MMs01268950

Type: Neutral
Formula: C₂₄H₂₂N₂O₅S₂

SMILES:

s1c2c(nc1COC(=O)c1cc(S(=O)(=O)N(Cc3ccccc3)C)c(OC)cc1)cccc2

InChI:

InChI=1/C24H22N2O5S2/c1-26(15-17-8-4-3-5-9-17)33(28,29)22-14-18(12-13-20(22)30-2)24(27)31-16-23-25-19-10-6-7-11-21(19)32-23/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5818 kcal/mol

Physical Properties
Molecular Weight: 482.581 g/mol	logS: -5.78328	SlogP: 5.0154	Reactive groups: 0

Topological Properties
Globularity: 0.0444638	Sterimol/B1: 3.88662	Sterimol/B2: 4.45413	Sterimol/B3: 4.57319
Sterimol/B4: 7.02442	Sterimol/L: 22.6663

Surface and Volume Properties
Accessible surface: 753.495	Positive charged surface: 438.543	Negative charged surface: 314.952	Volume: 431
Hydrophobic surface: 635.179	Hydrophilic surface: 118.316

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.