MMsINC Database Search


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MMsINC code: MMs00428084

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)NCc1ccncc1)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3834 kcal/mol

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

Topological Properties
Globularity: 0.0340372	Sterimol/B1: 2.43565	Sterimol/B2: 2.45415	Sterimol/B3: 4.12844
Sterimol/B4: 8.18189	Sterimol/L: 18.1147

Surface and Volume Properties
Accessible surface: 607.986	Positive charged surface: 387.736	Negative charged surface: 220.251	Volume: 325.375
Hydrophobic surface: 483.348	Hydrophilic surface: 124.638

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.