MMsINC Database Search


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MMsINC code: MMs00132037

Type: Ionized
Formula: C₁₂H₁₁N₂O₄S₂-

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)CSCC(=O)[O-]

InChI:

InChI=1/C12H12N2O4S2/c1-18-7-2-3-8-9(4-7)20-12(13-8)14-10(15)5-19-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2761 kcal/mol

Physical Properties
Molecular Weight: 311.362 g/mol	logS: -4.17237	SlogP: 0.7265	Reactive groups: 0

Topological Properties
Globularity: 0.0100206	Sterimol/B1: 2.74064	Sterimol/B2: 2.96084	Sterimol/B3: 3.80488
Sterimol/B4: 4.95148	Sterimol/L: 18.5202

Surface and Volume Properties
Accessible surface: 533.367	Positive charged surface: 283.526	Negative charged surface: 249.841	Volume: 259.75
Hydrophobic surface: 323.186	Hydrophilic surface: 210.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00132036
ASINEX-ZINC00417635