MMsINC Database Search


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MMsINC code: MMs01288234

Type: Neutral
Formula: C₁₉H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCO)C1CCCCC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H30N2O4S/c1-14-11-15(2)19(16(3)12-14)26(24,25)21(13-18(23)20-9-10-22)17-7-5-4-6-8-17/h11-12,17,22H,4-10,13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0613 kcal/mol

Physical Properties
Molecular Weight: 382.525 g/mol	logS: -3.53447	SlogP: 2.04376	Reactive groups: 0

Topological Properties
Globularity: 0.115296	Sterimol/B1: 2.59889	Sterimol/B2: 4.05287	Sterimol/B3: 5.52662
Sterimol/B4: 8.53567	Sterimol/L: 16.1627

Surface and Volume Properties
Accessible surface: 633.597	Positive charged surface: 442.397	Negative charged surface: 191.2	Volume: 367.125
Hydrophobic surface: 514.229	Hydrophilic surface: 119.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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.