MMsINC Database Search


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MMsINC code: MMs00187661

Type: Neutral
Formula: C₂₅H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccccc1OCC)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C25H28N2O4S/c1-5-31-24-9-7-6-8-23(24)26-25(28)21-13-11-20(12-14-21)17-27(32(4,29)30)22-15-10-18(2)19(3)16-22/h6-16H,5,17H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.754 kcal/mol

Physical Properties
Molecular Weight: 452.575 g/mol	logS: -6.36176	SlogP: 5.18704	Reactive groups: 0

Topological Properties
Globularity: 0.0825848	Sterimol/B1: 2.41461	Sterimol/B2: 4.1081	Sterimol/B3: 4.31787
Sterimol/B4: 9.80026	Sterimol/L: 17.4515

Surface and Volume Properties
Accessible surface: 737.627	Positive charged surface: 433.249	Negative charged surface: 304.378	Volume: 431.5
Hydrophobic surface: 608.442	Hydrophilic surface: 129.185

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.