MMsINC Database Search


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MMsINC code: MMs02322048

Type: Neutral
Formula: C₁₄H₁₈N₄O₄S₂

SMILES:

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

InChI:

InChI=1/C14H18N4O4S2/c15-11-1-5-13(6-2-11)23(19,20)17-9-10-18-24(21,22)14-7-3-12(16)4-8-14/h1-8,17-18H,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6353 kcal/mol

Physical Properties
Molecular Weight: 370.454 g/mol	logS: -2.29694	SlogP: 0.1078	Reactive groups: 0

Topological Properties
Globularity: 0.11862	Sterimol/B1: 2.96756	Sterimol/B2: 3.87596	Sterimol/B3: 5.62875
Sterimol/B4: 6.38586	Sterimol/L: 16.1194

Surface and Volume Properties
Accessible surface: 600.005	Positive charged surface: 335.462	Negative charged surface: 264.543	Volume: 311
Hydrophobic surface: 310.792	Hydrophilic surface: 289.213

Pharmacophoric Properties
Hydrogen bond donors: 4	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.