MMsINC Database Search


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MMsINC code: MMs03000415

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S₂

SMILES:

S(=O)(=O)(NCCCC)c1cc2Cc3cc(S(=O)(=O)NCCCC)ccc3-c2cc1

InChI:

InChI=1/C21H28N2O4S2/c1-3-5-11-22-28(24,25)18-7-9-20-16(14-18)13-17-15-19(8-10-21(17)20)29(26,27)23-12-6-4-2/h7-10,14-15,22-23H,3-6,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4759 kcal/mol

Physical Properties
Molecular Weight: 436.597 g/mol	logS: -6.0465	SlogP: 3.41457	Reactive groups: 0

Topological Properties
Globularity: 0.0839333	Sterimol/B1: 2.33654	Sterimol/B2: 3.43767	Sterimol/B3: 6.89655
Sterimol/B4: 7.04614	Sterimol/L: 21.3723

Surface and Volume Properties
Accessible surface: 741.251	Positive charged surface: 454.303	Negative charged surface: 275.302	Volume: 404.25
Hydrophobic surface: 528.587	Hydrophilic surface: 212.664

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.