MMsINC Database Search


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MMsINC code: MMs00651976

Type: Neutral
Formula: C₁₃H₁₃NO₄S

SMILES:

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

InChI:

InChI=1/C13H13NO4S/c1-3-18-9-5-4-8(6-10(9)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)=56.6608 kcal/mol

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

Topological Properties
Globularity: 0.0452477	Sterimol/B1: 2.53402	Sterimol/B2: 2.58012	Sterimol/B3: 3.07708
Sterimol/B4: 7.65064	Sterimol/L: 15.2758

Surface and Volume Properties
Accessible surface: 501.41	Positive charged surface: 312.901	Negative charged surface: 188.509	Volume: 249.5
Hydrophobic surface: 300.372	Hydrophilic surface: 201.038

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.