MMsINC Database Search


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MMsINC code: MMs00130718

Type: Ionized
Formula: C₁₃H₁₁N₂O₂S₂-

SMILES:

s1cccc1CNC(=S)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H12N2O2S2/c16-12(17)9-3-5-10(6-4-9)15-13(18)14-8-11-2-1-7-19-11/h1-7H,8H2,(H,16,17)(H2,14,15,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5387 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -4.44925	SlogP: 1.8646	Reactive groups: 0

Topological Properties
Globularity: 0.0299632	Sterimol/B1: 2.7946	Sterimol/B2: 3.1453	Sterimol/B3: 4.05086
Sterimol/B4: 6.08173	Sterimol/L: 16.8613

Surface and Volume Properties
Accessible surface: 520.356	Positive charged surface: 220.535	Negative charged surface: 299.821	Volume: 259.125
Hydrophobic surface: 334.47	Hydrophilic surface: 185.886

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

MMs00130717
ASINEX-ZINC00414854