MMsINC Database Search


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MMsINC code: MMs02615190

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCC(N(S(=O)(=O)c2ccccc2)C2CC2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O5S2/c1-28-19-9-11-21(12-10-19)29(24,25)22-15-13-18(14-16-22)23(17-7-8-17)30(26,27)20-5-3-2-4-6-20/h2-6,9-12,17-18H,7-8,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9836 kcal/mol

Physical Properties
Molecular Weight: 450.58 g/mol	logS: -4.16148	SlogP: 2.7016	Reactive groups: 0

Topological Properties
Globularity: 0.187061	Sterimol/B1: 3.29847	Sterimol/B2: 4.52709	Sterimol/B3: 5.77203
Sterimol/B4: 8.28365	Sterimol/L: 14.6558

Surface and Volume Properties
Accessible surface: 650.367	Positive charged surface: 390.468	Negative charged surface: 259.899	Volume: 401.375
Hydrophobic surface: 504.717	Hydrophilic surface: 145.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.