MMsINC Database Search


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MMsINC code: MMs00839117

Type: Neutral
Formula: C₁₂H₁₄N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)CC)cc1

InChI:

InChI=1/C12H14N4O4S2/c1-2-21(17,18)15-10-4-6-11(7-5-10)22(19,20)16-12-13-8-3-9-14-12/h3-9,15H,2H2,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.2998 kcal/mol

Physical Properties
Molecular Weight: 342.4 g/mol	logS: -2.71651	SlogP: 1.039	Reactive groups: 0

Topological Properties
Globularity: 0.0638342	Sterimol/B1: 3.30424	Sterimol/B2: 4.11103	Sterimol/B3: 4.47354
Sterimol/B4: 5.15769	Sterimol/L: 16.1797

Surface and Volume Properties
Accessible surface: 530.624	Positive charged surface: 307.262	Negative charged surface: 223.362	Volume: 277.75
Hydrophobic surface: 308.118	Hydrophilic surface: 222.506

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.