MMsINC Database Search


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MMsINC code: MMs01850999

Type: Neutral
Formula: C₁₆H₁₅N₇O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N)c1nnc(n1C)-c1nccnc1

InChI:

InChI=1/C16H15N7O2S/c1-23-15(12-8-18-6-7-19-12)21-22-16(23)26-9-13(24)20-11-4-2-10(3-5-11)14(17)25/h2-8H,9H2,1H3,(H2,17,25)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8365 kcal/mol

Physical Properties
Molecular Weight: 369.409 g/mol	logS: -3.88726	SlogP: 1.461	Reactive groups: 0

Topological Properties
Globularity: 0.00807518	Sterimol/B1: 2.10688	Sterimol/B2: 2.56684	Sterimol/B3: 3.10525
Sterimol/B4: 6.05531	Sterimol/L: 21.9122

Surface and Volume Properties
Accessible surface: 614.688	Positive charged surface: 413.491	Negative charged surface: 201.196	Volume: 323.375
Hydrophobic surface: 372.225	Hydrophilic surface: 242.463

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.