MMsINC Database Search


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MMsINC code: MMs01066484

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S₂

SMILES:

s1c(ccc1S(=O)(=O)NC1CCCCC1)CN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C18H19N3O4S2/c22-17-14-7-4-10-19-16(14)18(23)21(17)11-13-8-9-15(26-13)27(24,25)20-12-5-2-1-3-6-12/h4,7-10,12,20H,1-3,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0772 kcal/mol

Physical Properties
Molecular Weight: 405.499 g/mol	logS: -4.02446	SlogP: 2.8167	Reactive groups: 0

Topological Properties
Globularity: 0.0834105	Sterimol/B1: 3.72621	Sterimol/B2: 3.74618	Sterimol/B3: 4.99135
Sterimol/B4: 5.17054	Sterimol/L: 18.3276

Surface and Volume Properties
Accessible surface: 624.722	Positive charged surface: 375.7	Negative charged surface: 249.022	Volume: 344.125
Hydrophobic surface: 441.724	Hydrophilic surface: 182.998

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.