MMsINC Database Search


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MMsINC code: MMs02876615

Type: Neutral
Formula: C₁₈H₁₆N₂O₆S₂

SMILES:

S1(=O)(=O)N(CCCCN2S(=O)(=O)c3c(cccc3)C2=O)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O6S2/c21-17-13-7-1-3-9-15(13)27(23,24)19(17)11-5-6-12-20-18(22)14-8-2-4-10-16(14)28(20,25)26/h1-4,7-10H,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1934 kcal/mol

Physical Properties
Molecular Weight: 420.466 g/mol	logS: -4.46594	SlogP: 1.456	Reactive groups: 0

Topological Properties
Globularity: 0.0258273	Sterimol/B1: 2.98339	Sterimol/B2: 3.30053	Sterimol/B3: 4.19741
Sterimol/B4: 5.20818	Sterimol/L: 20.5381

Surface and Volume Properties
Accessible surface: 637.645	Positive charged surface: 302.919	Negative charged surface: 334.726	Volume: 339.25
Hydrophobic surface: 433.139	Hydrophilic surface: 204.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.