MMsINC Database Search


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MMsINC code: MMs00235200

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)(=O)NCCc2cc(ccc2)C)cc1

InChI:

InChI=1/C20H26N2O4S2/c1-16-5-4-6-17(15-16)13-14-21-27(23,24)19-9-11-20(12-10-19)28(25,26)22-18-7-2-3-8-18/h4-6,9-12,15,18,21-22H,2-3,7-8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2474 kcal/mol

Physical Properties
Molecular Weight: 422.57 g/mol	logS: -4.32005	SlogP: 2.73689	Reactive groups: 0

Topological Properties
Globularity: 0.0782417	Sterimol/B1: 2.42362	Sterimol/B2: 3.77291	Sterimol/B3: 5.58168
Sterimol/B4: 9.41502	Sterimol/L: 17.9748

Surface and Volume Properties
Accessible surface: 702.693	Positive charged surface: 407.87	Negative charged surface: 294.823	Volume: 385.25
Hydrophobic surface: 546.076	Hydrophilic surface: 156.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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.