MMsINC Database Search


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MMsINC code: MMs00322325

Type: Neutral
Formula: C₁₄H₁₈N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NS(=O)(=O)CC)cc1

InChI:

InChI=1/C14H18N4O4S2/c1-4-23(19,20)17-12-5-7-13(8-6-12)24(21,22)18-14-15-10(2)9-11(3)16-14/h5-9,17H,4H2,1-3H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.829 kcal/mol

Physical Properties
Molecular Weight: 370.454 g/mol	logS: -3.34329	SlogP: 1.65584	Reactive groups: 0

Topological Properties
Globularity: 0.0639217	Sterimol/B1: 3.77557	Sterimol/B2: 4.0713	Sterimol/B3: 4.60688
Sterimol/B4: 5.62252	Sterimol/L: 17.1541

Surface and Volume Properties
Accessible surface: 574.667	Positive charged surface: 323.08	Negative charged surface: 251.586	Volume: 312.625
Hydrophobic surface: 360.373	Hydrophilic surface: 214.294

Pharmacophoric Properties
Hydrogen bond donors: 2	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.