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MMsINC code: MMs01512422

Type: Tautomer
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H25N3O3S/c1-26(2)30(28,29)21-15-13-20(14-16-21)25-22(27)17-24-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,23-24H,17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.648 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.80327	SlogP: 3.3501	Reactive groups: 0

Topological Properties
Globularity: 0.0509668	Sterimol/B1: 2.97224	Sterimol/B2: 5.02393	Sterimol/B3: 5.25807
Sterimol/B4: 6.40008	Sterimol/L: 18.8292

Surface and Volume Properties
Accessible surface: 716.65	Positive charged surface: 450.192	Negative charged surface: 266.458	Volume: 406
Hydrophobic surface: 610.66	Hydrophilic surface: 105.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01512421
ENAMINE-ZINC03567798