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MMsINC code: MMs02478691

Type: Ionized
Formula: C₁₅H₁₆N₅O₃S-

SMILES:

S(=O)([O-])(=[NH])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,1H3,(H6,16,17,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5074 kcal/mol

Physical Properties
Molecular Weight: 346.391 g/mol	logS: -3.71337	SlogP: 1.7861	Reactive groups: 0

Topological Properties
Globularity: 0.0210432	Sterimol/B1: 2.26655	Sterimol/B2: 2.94033	Sterimol/B3: 3.2008
Sterimol/B4: 8.23306	Sterimol/L: 17.2699

Surface and Volume Properties
Accessible surface: 588.351	Positive charged surface: 304.15	Negative charged surface: 284.201	Volume: 305.875
Hydrophobic surface: 346.63	Hydrophilic surface: 241.721

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02478690
NCID-ZINC05596798