MMsINC Database Search


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MMsINC code: MMs01504290

Type: Neutral
Formula: C₁₄H₁₉NO₅S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C14H19NO5S/c1-4-10(2)15-13(16)9-20-14(17)11-5-7-12(8-6-11)21(3,18)19/h5-8,10H,4,9H2,1-3H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7105 kcal/mol

Physical Properties
Molecular Weight: 313.374 g/mol	logS: -2.93606	SlogP: 1.1616	Reactive groups: 0

Topological Properties
Globularity: 0.0410029	Sterimol/B1: 2.48113	Sterimol/B2: 3.25265	Sterimol/B3: 4.85119
Sterimol/B4: 4.98581	Sterimol/L: 18.0727

Surface and Volume Properties
Accessible surface: 570.224	Positive charged surface: 334.001	Negative charged surface: 236.224	Volume: 285.875
Hydrophobic surface: 383.68	Hydrophilic surface: 186.544

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.