MMsINC Database Search


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MMsINC code: MMs00106511

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

s1cccc1C(=O)NC(O)C(=O)c1ccccc1

InChI:

InChI=1/C13H11NO3S/c15-11(9-5-2-1-3-6-9)13(17)14-12(16)10-7-4-8-18-10/h1-8,13,17H,(H,14,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6909 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.11512	SlogP: 1.6792	Reactive groups: 0

Topological Properties
Globularity: 0.0263532	Sterimol/B1: 2.57197	Sterimol/B2: 3.38926	Sterimol/B3: 3.53392
Sterimol/B4: 3.96918	Sterimol/L: 16.211

Surface and Volume Properties
Accessible surface: 479.26	Positive charged surface: 219.365	Negative charged surface: 259.895	Volume: 233.5
Hydrophobic surface: 365.086	Hydrophilic surface: 114.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.