MMsINC Database Search


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MMsINC code: MMs00334927

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C18H23N3O4S/c1-3-8-21-26(23,24)16-6-7-17(14(2)10-16)25-13-18(22)20-12-15-5-4-9-19-11-15/h4-7,9-11,21H,3,8,12-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7782 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.64502	SlogP: 2.03992	Reactive groups: 0

Topological Properties
Globularity: 0.067857	Sterimol/B1: 2.1002	Sterimol/B2: 3.23888	Sterimol/B3: 6.07513
Sterimol/B4: 7.36952	Sterimol/L: 20.2206

Surface and Volume Properties
Accessible surface: 679.36	Positive charged surface: 449.634	Negative charged surface: 229.727	Volume: 350
Hydrophobic surface: 500.753	Hydrophilic surface: 178.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.