MMsINC Database Search


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MMsINC code: MMs01066481

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C)C)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C20H21N3O4S/c1-14-5-4-6-17(11-14)21-20(24)13-23(3)28(25,26)18-9-7-16(8-10-18)19-12-15(2)22-27-19/h4-12H,13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7505 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -5.12371	SlogP: 3.21764	Reactive groups: 0

Topological Properties
Globularity: 0.131112	Sterimol/B1: 2.33986	Sterimol/B2: 3.44673	Sterimol/B3: 5.13929
Sterimol/B4: 12.1683	Sterimol/L: 14.967

Surface and Volume Properties
Accessible surface: 651.38	Positive charged surface: 389.664	Negative charged surface: 261.715	Volume: 365.375
Hydrophobic surface: 538.797	Hydrophilic surface: 112.583

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.