MMsINC Database Search


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MMsINC code: MMs01350812

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S₂

SMILES:

S(C(CNS(=O)(=O)c1ccccc1)C)c1nnnn1-c1ccccc1

InChI:

InChI=1/C16H17N5O2S2/c1-13(12-17-25(22,23)15-10-6-3-7-11-15)24-16-18-19-20-21(16)14-8-4-2-5-9-14/h2-11,13,17H,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1176 kcal/mol

Physical Properties
Molecular Weight: 375.477 g/mol	logS: -4.636	SlogP: 2.1214	Reactive groups: 0

Topological Properties
Globularity: 0.090469	Sterimol/B1: 2.33573	Sterimol/B2: 2.54757	Sterimol/B3: 5.93427
Sterimol/B4: 8.62559	Sterimol/L: 15.2994

Surface and Volume Properties
Accessible surface: 607.263	Positive charged surface: 281.524	Negative charged surface: 291.327	Volume: 326.125
Hydrophobic surface: 459.491	Hydrophilic surface: 147.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.