MMsINC Database Search


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MMsINC code: MMs00788971

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S=C(NC(=O)CCc1ccccc1)N1CCNC(=O)C1CC(OC)=O

InChI:

InChI=1/C17H21N3O4S/c1-24-15(22)11-13-16(23)18-9-10-20(13)17(25)19-14(21)8-7-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,23)(H,19,21,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.106 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -3.68034	SlogP: 0.38377	Reactive groups: 1

Topological Properties
Globularity: 0.0898936	Sterimol/B1: 2.51693	Sterimol/B2: 4.73714	Sterimol/B3: 4.99449
Sterimol/B4: 8.80504	Sterimol/L: 16.4572

Surface and Volume Properties
Accessible surface: 610.619	Positive charged surface: 404.683	Negative charged surface: 205.935	Volume: 332.875
Hydrophobic surface: 446.709	Hydrophilic surface: 163.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.