MMsINC Database Search


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MMsINC code: MMs00419030

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)NCc1ncccc1)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8335 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.21738	SlogP: 2.2106	Reactive groups: 0

Topological Properties
Globularity: 0.035081	Sterimol/B1: 2.40278	Sterimol/B2: 2.46058	Sterimol/B3: 4.13489
Sterimol/B4: 8.16592	Sterimol/L: 18.7025

Surface and Volume Properties
Accessible surface: 608.647	Positive charged surface: 371.955	Negative charged surface: 236.692	Volume: 325.375
Hydrophobic surface: 487.556	Hydrophilic surface: 121.091

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.