MMsINC Database Search


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MMsINC code: MMs00187587

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(OCC)cc1)C

InChI:

InChI=1/C17H21N3O4S/c1-3-24-16-8-6-15(7-9-16)20(25(2,22)23)13-17(21)19-12-14-5-4-10-18-11-14/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)=82.4604 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.35836	SlogP: 1.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0395961	Sterimol/B1: 2.55742	Sterimol/B2: 3.04915	Sterimol/B3: 3.43772
Sterimol/B4: 10.6127	Sterimol/L: 17.6756

Surface and Volume Properties
Accessible surface: 630.524	Positive charged surface: 406.167	Negative charged surface: 224.357	Volume: 335
Hydrophobic surface: 486.402	Hydrophilic surface: 144.122

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.