MMsINC Database Search


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MMsINC code: MMs00236447

Type: Neutral
Formula: C₁₉H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(N2CCC(CC2)C(=O)NC(C)C)cc1

InChI:

InChI=1/C19H29N3O3S/c1-15(2)20-19(23)16-9-13-21(14-10-16)17-5-7-18(8-6-17)26(24,25)22-11-3-4-12-22/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2876 kcal/mol

Physical Properties
Molecular Weight: 379.525 g/mol	logS: -2.91408	SlogP: 2.2121	Reactive groups: 0

Topological Properties
Globularity: 0.0524024	Sterimol/B1: 2.35504	Sterimol/B2: 2.96232	Sterimol/B3: 5.00885
Sterimol/B4: 5.96427	Sterimol/L: 20.5272

Surface and Volume Properties
Accessible surface: 658.608	Positive charged surface: 460.271	Negative charged surface: 198.337	Volume: 364.75
Hydrophobic surface: 512.661	Hydrophilic surface: 145.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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.