MMsINC Database Search


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MMsINC code: MMs03451224

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(CCCS(=O)(=O)c1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C15H18N2O4S2/c16-12-2-6-14(7-3-12)22(18,19)10-1-11-23(20,21)15-8-4-13(17)5-9-15/h2-9H,1,10-11,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3192 kcal/mol

Physical Properties
Molecular Weight: 354.451 g/mol	logS: -3.10413	SlogP: 1.4887	Reactive groups: 0

Topological Properties
Globularity: 0.0660685	Sterimol/B1: 2.42132	Sterimol/B2: 3.29962	Sterimol/B3: 4.8261
Sterimol/B4: 4.97533	Sterimol/L: 18.3931

Surface and Volume Properties
Accessible surface: 589.961	Positive charged surface: 321.915	Negative charged surface: 268.046	Volume: 307.5
Hydrophobic surface: 351.039	Hydrophilic surface: 238.922

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.