MMsINC Database Search


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MMsINC code: MMs01506063

Type: Neutral
Formula: C₂₅H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)N(CC(=O)Nc1cc(ccc1C)C)
C

InChI:

InChI=1/C25H27N3O4S/c1-18-10-11-19(2)23(16-18)26-24(29)17-27(3)25(30)20-12-14-22(15-13-20)33(31,32)28(4)21-8-6-5-7-9-21/h5-16H,17H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.799 kcal/mol

Physical Properties
Molecular Weight: 465.574 g/mol	logS: -5.79326	SlogP: 3.83924	Reactive groups: 0

Topological Properties
Globularity: 0.0349655	Sterimol/B1: 2.11332	Sterimol/B2: 3.62518	Sterimol/B3: 4.18269
Sterimol/B4: 7.87293	Sterimol/L: 20.773

Surface and Volume Properties
Accessible surface: 759.99	Positive charged surface: 472.392	Negative charged surface: 287.598	Volume: 438.375
Hydrophobic surface: 648.099	Hydrophilic surface: 111.891

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.