MMsINC Database Search


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MMsINC code: MMs03612672

Type: Neutral
Formula: C₁₅H₁₂N₂O₆S₂

SMILES:

S(=O)(=O)(NC(=O)N1S(=O)(=O)c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C15H12N2O6S2/c1-10-6-8-11(9-7-10)24(20,21)16-15(19)17-14(18)12-4-2-3-5-13(12)25(17,22)23/h2-9H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.4065 kcal/mol

Physical Properties
Molecular Weight: 380.401 g/mol	logS: -4.57587	SlogP: 1.23802	Reactive groups: 0

Topological Properties
Globularity: 0.0887189	Sterimol/B1: 2.4366	Sterimol/B2: 2.7845	Sterimol/B3: 5.13283
Sterimol/B4: 7.35328	Sterimol/L: 16.5517

Surface and Volume Properties
Accessible surface: 560.679	Positive charged surface: 239.838	Negative charged surface: 320.841	Volume: 295.375
Hydrophobic surface: 367.128	Hydrophilic surface: 193.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.