MMsINC Database Search


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MMsINC code: MMs01066483

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S₂

SMILES:

s1c(ccc1S(=O)(=O)NC1CCCCCC1)CN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C19H21N3O4S2/c23-18-15-8-5-11-20-17(15)19(24)22(18)12-14-9-10-16(27-14)28(25,26)21-13-6-3-1-2-4-7-13/h5,8-11,13,21H,1-4,6-7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3141 kcal/mol

Physical Properties
Molecular Weight: 419.526 g/mol	logS: -4.53968	SlogP: 3.2068	Reactive groups: 0

Topological Properties
Globularity: 0.0933227	Sterimol/B1: 3.79339	Sterimol/B2: 4.19859	Sterimol/B3: 4.99679
Sterimol/B4: 5.3844	Sterimol/L: 17.8263

Surface and Volume Properties
Accessible surface: 634.943	Positive charged surface: 384.988	Negative charged surface: 249.955	Volume: 364.25
Hydrophobic surface: 452.688	Hydrophilic surface: 182.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.