MMsINC Database Search


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MMsINC code: MMs00187551

Type: Neutral
Formula: C₂₃H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C23H24N2O5S/c1-29-21-14-13-18(15-22(21)30-2)24-23(26)19-11-7-8-12-20(19)25(31(3,27)28)16-17-9-5-4-6-10-17/h4-15H,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.329 kcal/mol

Physical Properties
Molecular Weight: 440.52 g/mol	logS: -5.13709	SlogP: 4.1887	Reactive groups: 0

Topological Properties
Globularity: 0.167741	Sterimol/B1: 2.21504	Sterimol/B2: 2.96075	Sterimol/B3: 6.12609
Sterimol/B4: 8.44944	Sterimol/L: 14.8369

Surface and Volume Properties
Accessible surface: 638.959	Positive charged surface: 433.317	Negative charged surface: 205.642	Volume: 405
Hydrophobic surface: 562.266	Hydrophilic surface: 76.693

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.