MMsINC Database Search


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MMsINC code: MMs02756722

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S1\C(=C/c2cc(OCC)c(OCC(C)C)cc2)\C(=O)NC1=O

InChI:

InChI=1/C16H19NO4S/c1-4-20-13-7-11(5-6-12(13)21-9-10(2)3)8-14-15(18)17-16(19)22-14/h5-8,10H,4,9H2,1-3H3,(H,17,18,19)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1448 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -4.24938	SlogP: 3.444	Reactive groups: 0

Topological Properties
Globularity: 0.0328747	Sterimol/B1: 2.42805	Sterimol/B2: 2.46576	Sterimol/B3: 3.68092
Sterimol/B4: 10.2309	Sterimol/L: 15.8768

Surface and Volume Properties
Accessible surface: 587.543	Positive charged surface: 363.892	Negative charged surface: 223.651	Volume: 299.375
Hydrophobic surface: 349.629	Hydrophilic surface: 237.914

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