MMsINC Database Search


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MMsINC code: MMs00670298

Type: Neutral
Formula: C₁₇H₂₃N₃O₄S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C17H23N3O4S/c1-3-23-15(21)13-5-7-14(8-6-13)18-16(25)19-9-11-20(12-10-19)17(22)24-4-2/h5-8H,3-4,9-12H2,1-2H3,(H,18,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7523 kcal/mol

Physical Properties
Molecular Weight: 365.454 g/mol	logS: -4.10417	SlogP: 2.3342	Reactive groups: 0

Topological Properties
Globularity: 0.0237884	Sterimol/B1: 2.80621	Sterimol/B2: 2.96593	Sterimol/B3: 3.85345
Sterimol/B4: 6.46008	Sterimol/L: 22.0908

Surface and Volume Properties
Accessible surface: 655.636	Positive charged surface: 460.526	Negative charged surface: 195.11	Volume: 343.75
Hydrophobic surface: 478.557	Hydrophilic surface: 177.079

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.