MMsINC Database Search


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MMsINC code: MMs00146962

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C20H25N3O4S/c24-20(22-14-16-5-4-12-21-13-16)15-27-18-8-10-19(11-9-18)28(25,26)23-17-6-2-1-3-7-17/h4-5,8-13,17,23H,1-3,6-7,14-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9108 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.42671	SlogP: 2.6542	Reactive groups: 0

Topological Properties
Globularity: 0.0486002	Sterimol/B1: 3.02523	Sterimol/B2: 3.73857	Sterimol/B3: 4.32053
Sterimol/B4: 7.86058	Sterimol/L: 18.9136

Surface and Volume Properties
Accessible surface: 694.446	Positive charged surface: 462.415	Negative charged surface: 232.031	Volume: 375.5
Hydrophobic surface: 537.448	Hydrophilic surface: 156.998

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.