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MMsINC code: MMs02478690

Type: Neutral
Formula: C₁₅H₁₇N₅O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)N\N=C(\C)/c2ccc(N)cc2)cc1

InChI:

InChI=1/C15H17N5O3S/c1-10(11-2-4-12(16)5-3-11)19-20-15(21)18-13-6-8-14(9-7-13)24(17,22)23/h2-9H,16H2,1H3,(H2,17,22,23)(H2,18,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4478 kcal/mol

Physical Properties
Molecular Weight: 347.399 g/mol	logS: -3.68898	SlogP: 1.4619	Reactive groups: 0

Topological Properties
Globularity: 0.0166162	Sterimol/B1: 2.13316	Sterimol/B2: 3.03748	Sterimol/B3: 3.19352
Sterimol/B4: 7.8512	Sterimol/L: 18.3655

Surface and Volume Properties
Accessible surface: 590.19	Positive charged surface: 329.46	Negative charged surface: 260.73	Volume: 304.375
Hydrophobic surface: 322.456	Hydrophilic surface: 267.734

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02478691
NCID-ZINC05596798