MMsINC Database Search


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MMsINC code: MMs02036690

Type: Neutral
Formula: C₁₃H₁₃NO₄S

SMILES:

S1CC(=O)N(Cc2ccc(cc2)C(OCC)=O)C1=O

InChI:

InChI=1/C13H13NO4S/c1-2-18-12(16)10-5-3-9(4-6-10)7-14-11(15)8-19-13(14)17/h3-6H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5101 kcal/mol

Physical Properties
Molecular Weight: 279.316 g/mol	logS: -3.71795	SlogP: 2.3251	Reactive groups: 0

Topological Properties
Globularity: 0.0673729	Sterimol/B1: 2.63603	Sterimol/B2: 3.65064	Sterimol/B3: 4.09677
Sterimol/B4: 5.51523	Sterimol/L: 15.4056

Surface and Volume Properties
Accessible surface: 494.571	Positive charged surface: 288.573	Negative charged surface: 205.998	Volume: 247.5
Hydrophobic surface: 302.356	Hydrophilic surface: 192.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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.