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MMsINC code: MMs01581067

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C(=O)N(CC(=O)Nc1c(cc(cc1C)C)C)C

InChI:

InChI=1/C21H27N3O4S/c1-6-22-29(27,28)18-9-7-17(8-10-18)21(26)24(5)13-19(25)23-20-15(3)11-14(2)12-16(20)4/h7-12,22H,6,13H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.651 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -4.3815	SlogP: 2.62076	Reactive groups: 0

Topological Properties
Globularity: 0.0800419	Sterimol/B1: 2.43449	Sterimol/B2: 2.52883	Sterimol/B3: 5.92305
Sterimol/B4: 8.07846	Sterimol/L: 17.9431

Surface and Volume Properties
Accessible surface: 704.855	Positive charged surface: 438.362	Negative charged surface: 266.493	Volume: 395.25
Hydrophobic surface: 539.053	Hydrophilic surface: 165.802

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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Ions/Tautomers related molecules: no related molecules available.