MMsINC Database Search


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MMsINC code: MMs02171000

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S₂

SMILES:

S(=O)(=O)(NNC1c2c(S(=O)(=O)C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2O4S2/c1-11-6-8-12(9-7-11)23(20,21)17-16-14-10-22(18,19)15-5-3-2-4-13(14)15/h2-9,14,16-17H,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7356 kcal/mol

Physical Properties
Molecular Weight: 352.435 g/mol	logS: -3.73414	SlogP: 1.40202	Reactive groups: 0

Topological Properties
Globularity: 0.0919316	Sterimol/B1: 2.96488	Sterimol/B2: 4.68841	Sterimol/B3: 4.97705
Sterimol/B4: 5.26457	Sterimol/L: 15.356

Surface and Volume Properties
Accessible surface: 540.333	Positive charged surface: 268.011	Negative charged surface: 272.322	Volume: 293.5
Hydrophobic surface: 389.969	Hydrophilic surface: 150.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.