MMsINC Database Search


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MMsINC code: MMs02778492

Type: Neutral
Formula: C₂₃H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(OC)ccc1)c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C23H24N2O5S/c1-17-7-9-19(10-8-17)25(31(27,28)22-13-11-20(29-2)12-14-22)16-23(26)24-18-5-4-6-21(15-18)30-3/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)=122.596 kcal/mol

Physical Properties
Molecular Weight: 440.52 g/mol	logS: -5.69341	SlogP: 3.84622	Reactive groups: 0

Topological Properties
Globularity: 0.0669639	Sterimol/B1: 1.969	Sterimol/B2: 3.29638	Sterimol/B3: 4.65855
Sterimol/B4: 11.4086	Sterimol/L: 20.7347

Surface and Volume Properties
Accessible surface: 724.207	Positive charged surface: 466.985	Negative charged surface: 257.222	Volume: 405.5
Hydrophobic surface: 623.891	Hydrophilic surface: 100.316

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.