MMsINC Database Search


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MMsINC code: MMs00221142

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)NCCc2cc(ccc2)C)cc1

InChI:

InChI=1/C21H28N2O4S2/c1-18-7-6-8-19(17-18)13-14-22-28(24,25)20-9-11-21(12-10-20)29(26,27)23-15-4-2-3-5-16-23/h6-12,17,22H,2-5,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0958 kcal/mol

Physical Properties
Molecular Weight: 436.597 g/mol	logS: -4.39563	SlogP: 3.08069	Reactive groups: 0

Topological Properties
Globularity: 0.0656958	Sterimol/B1: 2.38357	Sterimol/B2: 2.52381	Sterimol/B3: 5.30925
Sterimol/B4: 9.73595	Sterimol/L: 18.4922

Surface and Volume Properties
Accessible surface: 705.845	Positive charged surface: 418.484	Negative charged surface: 287.361	Volume: 401.75
Hydrophobic surface: 575.73	Hydrophilic surface: 130.115

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.