MMsINC Database Search


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MMsINC code: MMs00419275

Type: Neutral
Formula: C₁₃H₁₃NO₄S

SMILES:

S1CCC(NC(=O)c2ccccc2OC(=O)C)C1=O

InChI:

InChI=1/C13H13NO4S/c1-8(15)18-11-5-3-2-4-9(11)12(16)14-10-6-7-19-13(10)17/h2-5,10H,6-7H2,1H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6578 kcal/mol

Physical Properties
Molecular Weight: 279.316 g/mol	logS: -3.61433	SlogP: 1.3738	Reactive groups: 0

Topological Properties
Globularity: 0.0552171	Sterimol/B1: 2.05192	Sterimol/B2: 2.99275	Sterimol/B3: 3.68231
Sterimol/B4: 8.83226	Sterimol/L: 13.2103

Surface and Volume Properties
Accessible surface: 486.905	Positive charged surface: 271.36	Negative charged surface: 215.545	Volume: 245.25
Hydrophobic surface: 345.702	Hydrophilic surface: 141.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.