MMsINC Database Search


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MMsINC code: MMs02993633

Type: Neutral
Formula: C₁₃H₁₅NO₄S

SMILES:

S1CCC(NC(=O)c2c(OC)cccc2OC)C1=O

InChI:

InChI=1/C13H15NO4S/c1-17-9-4-3-5-10(18-2)11(9)12(15)14-8-6-7-19-13(8)16/h3-5,8H,6-7H2,1-2H3,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6571 kcal/mol

Physical Properties
Molecular Weight: 281.332 g/mol	logS: -3.36157	SlogP: 1.4657	Reactive groups: 0

Topological Properties
Globularity: 0.0661614	Sterimol/B1: 2.35039	Sterimol/B2: 3.38527	Sterimol/B3: 3.51969
Sterimol/B4: 9.51855	Sterimol/L: 13.2842

Surface and Volume Properties
Accessible surface: 504.851	Positive charged surface: 350.137	Negative charged surface: 154.714	Volume: 252.5
Hydrophobic surface: 376.718	Hydrophilic surface: 128.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.