MMsINC Database Search


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MMsINC code: MMs00405483

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ccncc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-3-24-15-4-6-16(7-5-15)25(22,23)20-13(2)17(21)19-12-14-8-10-18-11-9-14/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)=45.9768 kcal/mol

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

Topological Properties
Globularity: 0.0609901	Sterimol/B1: 2.40907	Sterimol/B2: 3.43857	Sterimol/B3: 4.20381
Sterimol/B4: 9.0684	Sterimol/L: 17.5763

Surface and Volume Properties
Accessible surface: 629.096	Positive charged surface: 401.625	Negative charged surface: 227.471	Volume: 331.75
Hydrophobic surface: 442.25	Hydrophilic surface: 186.846

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.