MMsINC Database Search


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MMsINC code: MMs03395400

Type: Neutral
Formula: C₁₅H₁₃N₅O₂S₂

SMILES:

s1cc(nc1NC(=O)c1ccc(nc1)C(=O)Nc1scc(n1)C)C

InChI:

InChI=1/C15H13N5O2S2/c1-8-6-23-14(17-8)19-12(21)10-3-4-11(16-5-10)13(22)20-15-18-9(2)7-24-15/h3-7H,1-2H3,(H,17,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5451 kcal/mol

Physical Properties
Molecular Weight: 359.434 g/mol	logS: -3.78916	SlogP: 3.11604	Reactive groups: 0

Topological Properties
Globularity: 0.00279434	Sterimol/B1: 2.18688	Sterimol/B2: 2.34111	Sterimol/B3: 2.51225
Sterimol/B4: 6.97784	Sterimol/L: 20.5454

Surface and Volume Properties
Accessible surface: 601.846	Positive charged surface: 335.654	Negative charged surface: 266.192	Volume: 304.875
Hydrophobic surface: 446.436	Hydrophilic surface: 155.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.