MMsINC Database Search


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MMsINC code: MMs00115946

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCC1)c1ccccc1

InChI:

InChI=1/C17H24N2O3S/c20-17(18-15-6-4-5-7-15)14-10-12-19(13-11-14)23(21,22)16-8-2-1-3-9-16/h1-3,8-9,14-15H,4-7,10-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5919 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -2.73579	SlogP: 2.1461	Reactive groups: 0

Topological Properties
Globularity: 0.11457	Sterimol/B1: 2.49393	Sterimol/B2: 3.40436	Sterimol/B3: 4.60342
Sterimol/B4: 7.55318	Sterimol/L: 15.1305

Surface and Volume Properties
Accessible surface: 575.669	Positive charged surface: 376.27	Negative charged surface: 199.399	Volume: 319.625
Hydrophobic surface: 489.99	Hydrophilic surface: 85.679

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.