MMsINC Database Search


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MMsINC code: MMs00221140

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)NCCc2ccccc2C)cc1

InChI:

InChI=1/C21H28N2O4S2/c1-18-8-4-5-9-19(18)14-15-22-28(24,25)20-10-12-21(13-11-20)29(26,27)23-16-6-2-3-7-17-23/h4-5,8-13,22H,2-3,6-7,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4183 kcal/mol

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

Topological Properties
Globularity: 0.0646317	Sterimol/B1: 2.38588	Sterimol/B2: 5.59817	Sterimol/B3: 5.66727
Sterimol/B4: 5.82404	Sterimol/L: 18.5265

Surface and Volume Properties
Accessible surface: 695.431	Positive charged surface: 402.833	Negative charged surface: 292.598	Volume: 398.625
Hydrophobic surface: 564.959	Hydrophilic surface: 130.472

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.