MMsINC Database Search


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MMsINC code: MMs01055319

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc([nH]c1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H21N3O3S/c1-13-6-5-7-14(10-13)19-17(21)16-11-15(12-18-16)24(22,23)20-8-3-2-4-9-20/h5-7,10-12,18H,2-4,8-9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0785 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.09264	SlogP: 2.75002	Reactive groups: 0

Topological Properties
Globularity: 0.0607338	Sterimol/B1: 2.48569	Sterimol/B2: 2.59572	Sterimol/B3: 5.40475
Sterimol/B4: 5.83848	Sterimol/L: 18.3287

Surface and Volume Properties
Accessible surface: 590.522	Positive charged surface: 367.192	Negative charged surface: 223.33	Volume: 321.25
Hydrophobic surface: 449.902	Hydrophilic surface: 140.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.