MMsINC Database Search


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MMsINC code: MMs00444427

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H24N2O4S2/c1-3-25-16-6-4-15(5-7-16)20-19(22)18-12-17(13-26-18)27(23,24)21-10-8-14(2)9-11-21/h4-7,12-14H,3,8-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8369 kcal/mol

Physical Properties
Molecular Weight: 408.543 g/mol	logS: -4.72206	SlogP: 3.8197	Reactive groups: 0

Topological Properties
Globularity: 0.0674435	Sterimol/B1: 3.05646	Sterimol/B2: 4.46906	Sterimol/B3: 5.43048
Sterimol/B4: 5.99496	Sterimol/L: 19.5013

Surface and Volume Properties
Accessible surface: 661.505	Positive charged surface: 402.296	Negative charged surface: 259.208	Volume: 367.625
Hydrophobic surface: 510.155	Hydrophilic surface: 151.35

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.