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MMsINC code: MMs01426165

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(C(=O)NCc2occc2)c(N2CCCC2)cc1

InChI:

InChI=1/C18H23N3O4S/c1-20(2)26(23,24)15-7-8-17(21-9-3-4-10-21)16(12-15)18(22)19-13-14-6-5-11-25-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.413 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -3.44383	SlogP: 2.3265	Reactive groups: 0

Topological Properties
Globularity: 0.10077	Sterimol/B1: 2.7696	Sterimol/B2: 3.46232	Sterimol/B3: 4.66333
Sterimol/B4: 9.19741	Sterimol/L: 15.396

Surface and Volume Properties
Accessible surface: 638.175	Positive charged surface: 431.974	Negative charged surface: 206.201	Volume: 350.25
Hydrophobic surface: 517.677	Hydrophilic surface: 120.498

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.