MMsINC Database Search


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MMsINC code: MMs00334926

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)NCc2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3414 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.79794	SlogP: 2.03992	Reactive groups: 0

Topological Properties
Globularity: 0.0644089	Sterimol/B1: 2.11386	Sterimol/B2: 3.29644	Sterimol/B3: 6.38622
Sterimol/B4: 7.38729	Sterimol/L: 20.2359

Surface and Volume Properties
Accessible surface: 678.861	Positive charged surface: 437.995	Negative charged surface: 240.865	Volume: 352
Hydrophobic surface: 502.948	Hydrophilic surface: 175.913

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.