MMsINC Database Search


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MMsINC code: MMs01491167

Type: Ionized
Formula: C₁₂H₁₄N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NNC=2C=C(CC=2)C)cc1

InChI:

InChI=1/C12H14N3O2S/c1-9-2-3-11(8-9)15-14-10-4-6-12(7-5-10)18(13,16)17/h3-8,14-15H,2H2,1H3,(H-,13,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1152 kcal/mol

Physical Properties
Molecular Weight: 264.329 g/mol	logS: -2.38641	SlogP: 1.8086	Reactive groups: 0

Topological Properties
Globularity: 0.0598199	Sterimol/B1: 2.89937	Sterimol/B2: 3.20412	Sterimol/B3: 3.84171
Sterimol/B4: 5.19364	Sterimol/L: 16.1869

Surface and Volume Properties
Accessible surface: 498.585	Positive charged surface: 272.65	Negative charged surface: 225.935	Volume: 241.625
Hydrophobic surface: 336.775	Hydrophilic surface: 161.81

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs01491166
ENAMINE-ZINC03524984