MMsINC Database Search


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MMsINC code: MMs01068081

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCOCC1)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C19H25N3O4S/c1-21(13-19(23)22-8-10-26-11-9-22)27(24,25)14-6-7-18-16(12-14)15-4-2-3-5-17(15)20-18/h6-7,12,20H,2-5,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1164 kcal/mol

Physical Properties
Molecular Weight: 391.492 g/mol	logS: -3.03521	SlogP: 1.52594	Reactive groups: 0

Topological Properties
Globularity: 0.0402173	Sterimol/B1: 2.22865	Sterimol/B2: 3.06118	Sterimol/B3: 4.6482
Sterimol/B4: 7.35787	Sterimol/L: 19.2682

Surface and Volume Properties
Accessible surface: 642.639	Positive charged surface: 480.191	Negative charged surface: 156.958	Volume: 358.75
Hydrophobic surface: 525.297	Hydrophilic surface: 117.342

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.