MMsINC Database Search


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MMsINC code: MMs02952789

Type: Neutral
Formula: C₂₅H₂₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1cc(ccc1C)C(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C25H28N2O3S/c1-15-7-8-17(3)22(13-15)27-31(29,30)23-14-21(10-9-18(23)4)25(28)26-24-19(5)11-16(2)12-20(24)6/h7-14,27H,1-6H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.84 kcal/mol

Physical Properties
Molecular Weight: 436.576 g/mol	logS: -6.60643	SlogP: 5.59022	Reactive groups: 0

Topological Properties
Globularity: 0.134593	Sterimol/B1: 2.51852	Sterimol/B2: 3.46654	Sterimol/B3: 6.10631
Sterimol/B4: 9.23713	Sterimol/L: 18.1454

Surface and Volume Properties
Accessible surface: 706.901	Positive charged surface: 403.232	Negative charged surface: 303.668	Volume: 422.5
Hydrophobic surface: 619.37	Hydrophilic surface: 87.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.