MMsINC Database Search


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MMsINC code: MMs00018135

Type: Neutral
Formula: C₁₂H₁₅NO₄S

SMILES:

S(OCC1NC(=O)CC1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C12H15NO4S/c1-9-2-5-11(6-3-9)18(15,16)17-8-10-4-7-12(14)13-10/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.568 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.65915	SlogP: 0.97892	Reactive groups: 0

Topological Properties
Globularity: 0.135816	Sterimol/B1: 2.63686	Sterimol/B2: 3.41802	Sterimol/B3: 3.79955
Sterimol/B4: 6.97712	Sterimol/L: 13.6927

Surface and Volume Properties
Accessible surface: 481.309	Positive charged surface: 269.951	Negative charged surface: 211.358	Volume: 234.875
Hydrophobic surface: 334.711	Hydrophilic surface: 146.598

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.