MMsINC Database Search


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MMsINC code: MMs00334700

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)CC)c1ccc(OC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-3-20(13-17(21)19-12-14-5-4-10-18-11-14)25(22,23)16-8-6-15(24-2)7-9-16/h4-11H,3,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6845 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.35836	SlogP: 1.6836	Reactive groups: 0

Topological Properties
Globularity: 0.0602526	Sterimol/B1: 2.40399	Sterimol/B2: 2.47731	Sterimol/B3: 5.4862
Sterimol/B4: 7.2216	Sterimol/L: 19.0824

Surface and Volume Properties
Accessible surface: 623.413	Positive charged surface: 419.874	Negative charged surface: 203.539	Volume: 337.125
Hydrophobic surface: 478.082	Hydrophilic surface: 145.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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.