MMsINC Database Search


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MMsINC code: MMs02530032

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)C)c1cc(C)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3441 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.19162	SlogP: 1.60192	Reactive groups: 0

Topological Properties
Globularity: 0.113672	Sterimol/B1: 2.5943	Sterimol/B2: 3.0952	Sterimol/B3: 5.12483
Sterimol/B4: 9.06113	Sterimol/L: 16.4295

Surface and Volume Properties
Accessible surface: 602.773	Positive charged surface: 433.023	Negative charged surface: 169.751	Volume: 335
Hydrophobic surface: 487.211	Hydrophilic surface: 115.562

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.