MMsINC Database Search


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MMsINC code: MMs01995463

Type: Neutral
Formula: C₂₆H₂₅N₃O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1N1CCN(CC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C26H25N3O2S/c1-20-11-13-22(14-12-20)32(30,31)25-19-27-24-10-6-5-9-23(24)26(25)29-17-15-28(16-18-29)21-7-3-2-4-8-21/h2-14,19H,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=264.411 kcal/mol

Physical Properties
Molecular Weight: 443.571 g/mol	logS: -6.20989	SlogP: 4.70262	Reactive groups: 0

Topological Properties
Globularity: 0.198385	Sterimol/B1: 2.1915	Sterimol/B2: 2.27068	Sterimol/B3: 6.43043
Sterimol/B4: 10.8358	Sterimol/L: 16.0891

Surface and Volume Properties
Accessible surface: 655.759	Positive charged surface: 378.888	Negative charged surface: 273.713	Volume: 416.125
Hydrophobic surface: 567.91	Hydrophilic surface: 87.849

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

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Ions/Tautomers related molecules: no related molecules available.