MMsINC Database Search


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MMsINC code: MMs00405439

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1cccnc1)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-12-9-15(6-7-16(12)24-3)25(22,23)20-13(2)17(21)19-11-14-5-4-8-18-10-14/h4-10,13,20H,11H2,1-3H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5191 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.44325	SlogP: 1.64822	Reactive groups: 0

Topological Properties
Globularity: 0.118043	Sterimol/B1: 2.34847	Sterimol/B2: 5.14714	Sterimol/B3: 5.80136
Sterimol/B4: 6.22081	Sterimol/L: 16.3357

Surface and Volume Properties
Accessible surface: 629.019	Positive charged surface: 418.475	Negative charged surface: 210.543	Volume: 332.875
Hydrophobic surface: 473.342	Hydrophilic surface: 155.677

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.