MMsINC Database Search


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MMsINC code: MMs02903681

Type: Ionized
Formula: C₁₂H₁₁N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1cc(N)ccc1-c1ccc(N)cc1

InChI:

InChI=1/C12H12N2O3S/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)18(15,16)17/h1-7H,13-14H2,(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.729 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -3.37461	SlogP: 1.4221	Reactive groups: 0

Topological Properties
Globularity: 0.0972304	Sterimol/B1: 2.40416	Sterimol/B2: 4.10114	Sterimol/B3: 4.74565
Sterimol/B4: 5.16611	Sterimol/L: 13.7881

Surface and Volume Properties
Accessible surface: 445.451	Positive charged surface: 243.854	Negative charged surface: 200.479	Volume: 224.875
Hydrophobic surface: 230.181	Hydrophilic surface: 215.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02903680
PUBCHEM-ZINC02576940