MMsINC Database Search


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MMsINC code: MMs00419141

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)NCc1cccnc1)c1ccccc1)C

InChI:

InChI=1/C17H21N3O3S/c1-24(22,23)20(16-8-3-2-4-9-16)12-6-10-17(21)19-14-15-7-5-11-18-13-15/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3788 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.06446	SlogP: 2.2106	Reactive groups: 0

Topological Properties
Globularity: 0.0330499	Sterimol/B1: 2.45062	Sterimol/B2: 2.5037	Sterimol/B3: 4.09318
Sterimol/B4: 8.18183	Sterimol/L: 18.6933

Surface and Volume Properties
Accessible surface: 607.711	Positive charged surface: 382.485	Negative charged surface: 225.226	Volume: 324.875
Hydrophobic surface: 484.127	Hydrophilic surface: 123.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.