MMsINC Database Search


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MMsINC code: MMs00405481

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1cccnc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-3-24-15-6-8-16(9-7-15)25(22,23)20-13(2)17(21)19-12-14-5-4-10-18-11-14/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)=47.0146 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.60999	SlogP: 1.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0562004	Sterimol/B1: 2.43369	Sterimol/B2: 3.51121	Sterimol/B3: 4.37149
Sterimol/B4: 9.07942	Sterimol/L: 17.7276

Surface and Volume Properties
Accessible surface: 635.24	Positive charged surface: 402.682	Negative charged surface: 232.558	Volume: 333.75
Hydrophobic surface: 447.18	Hydrophilic surface: 188.06

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.