MMsINC Database Search


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MMsINC code: MMs02116315

Type: Ionized
Formula: C₁₂H₁₁N₂O₂S-

SMILES:

S(C(C(=O)[O-])C)c1nccn1-c1ccccc1

InChI:

InChI=1/C12H12N2O2S/c1-9(11(15)16)17-12-13-7-8-14(12)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.561 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -3.91361	SlogP: 1.1028	Reactive groups: 0

Topological Properties
Globularity: 0.0747881	Sterimol/B1: 2.00761	Sterimol/B2: 4.1062	Sterimol/B3: 5.08399
Sterimol/B4: 6.06204	Sterimol/L: 12.9645

Surface and Volume Properties
Accessible surface: 448.505	Positive charged surface: 227.666	Negative charged surface: 220.839	Volume: 228.5
Hydrophobic surface: 293.305	Hydrophilic surface: 155.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02116314
KEYORGANICS-ZINC04023465