MMsINC Database Search


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MMsINC code: MMs00444872

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCCc3c2cccc3)cc1C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C20H18N2O4S2/c23-16-8-3-7-15(11-16)21-20(24)19-12-17(13-27-19)28(25,26)22-10-4-6-14-5-1-2-9-18(14)22/h1-3,5,7-9,11-13,23H,4,6,10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2332 kcal/mol

Physical Properties
Molecular Weight: 414.506 g/mol	logS: -4.92265	SlogP: 3.84747	Reactive groups: 0

Topological Properties
Globularity: 0.0600106	Sterimol/B1: 2.14164	Sterimol/B2: 3.16427	Sterimol/B3: 6.37716
Sterimol/B4: 6.86192	Sterimol/L: 17.9935

Surface and Volume Properties
Accessible surface: 630.192	Positive charged surface: 327.861	Negative charged surface: 302.331	Volume: 357.75
Hydrophobic surface: 484.4	Hydrophilic surface: 145.792

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.