MMsINC Database Search


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MMsINC code: MMs02590678

Type: Ionized
Formula: C₁₅H₁₂N₃O₂S-

SMILES:

S\C(=N\N=C/c1ccccc1C(=O)[O-])\Nc1ccccc1

InChI:

InChI=1/C15H13N3O2S/c19-14(20)13-9-5-4-6-11(13)10-16-18-15(21)17-12-7-2-1-3-8-12/h1-10H,(H,19,20)(H2,17,18,21)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4792 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -4.96315	SlogP: 1.7819	Reactive groups: 0

Topological Properties
Globularity: 0.0765549	Sterimol/B1: 2.59877	Sterimol/B2: 4.48941	Sterimol/B3: 4.54596
Sterimol/B4: 4.73901	Sterimol/L: 15.5792

Surface and Volume Properties
Accessible surface: 536.034	Positive charged surface: 267.278	Negative charged surface: 268.756	Volume: 275.25
Hydrophobic surface: 360.863	Hydrophilic surface: 175.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02590677
OTAVA-ZINC05237149