MMsINC Database Search


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MMsINC code: MMs01515622

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S

SMILES:

s1cccc1CNC(=O)COC(=O)c1ncccc1

InChI:

InChI=1/C13H12N2O3S/c16-12(15-8-10-4-3-7-19-10)9-18-13(17)11-5-1-2-6-14-11/h1-7H,8-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2864 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -2.40853	SlogP: 1.8827	Reactive groups: 0

Topological Properties
Globularity: 0.021013	Sterimol/B1: 3.16957	Sterimol/B2: 3.29525	Sterimol/B3: 3.91018
Sterimol/B4: 4.73819	Sterimol/L: 18.1027

Surface and Volume Properties
Accessible surface: 526.865	Positive charged surface: 296.894	Negative charged surface: 229.971	Volume: 249.25
Hydrophobic surface: 406.354	Hydrophilic surface: 120.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.