MMsINC Database Search


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MMsINC code: MMs00405479

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ncccc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-3-24-15-7-9-16(10-8-15)25(22,23)20-13(2)17(21)19-12-14-6-4-5-11-18-14/h4-11,13,20H,3,12H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6196 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.76291	SlogP: 1.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0537729	Sterimol/B1: 2.41769	Sterimol/B2: 3.32899	Sterimol/B3: 4.20065
Sterimol/B4: 9.17787	Sterimol/L: 17.7362

Surface and Volume Properties
Accessible surface: 636.17	Positive charged surface: 392.711	Negative charged surface: 243.459	Volume: 333
Hydrophobic surface: 451.895	Hydrophilic surface: 184.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.