MMsINC Database Search


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MMsINC code: MMs00688989

Type: Neutral
Formula: C₁₃H₁₃NO₄S

SMILES:

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

InChI:

InChI=1/C13H13NO4S/c1-3-18-10-6-8(4-5-9(10)17-2)7-11-12(15)14-13(16)19-11/h4-7H,3H2,1-2H3,(H,14,15,16)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7057 kcal/mol

Physical Properties
Molecular Weight: 279.316 g/mol	logS: -3.51863	SlogP: 2.4178	Reactive groups: 0

Topological Properties
Globularity: 0.0510813	Sterimol/B1: 2.4629	Sterimol/B2: 2.5668	Sterimol/B3: 3.4958
Sterimol/B4: 7.90648	Sterimol/L: 15.0973

Surface and Volume Properties
Accessible surface: 495.72	Positive charged surface: 309.352	Negative charged surface: 186.368	Volume: 245.125
Hydrophobic surface: 294.617	Hydrophilic surface: 201.103

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.