MMsINC Database Search


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MMsINC code: MMs00274975

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)NC1=O

InChI:

InChI=1/C12H11NO3S/c1-2-16-9-5-3-8(4-6-9)7-10-11(14)13-12(15)17-10/h3-7H,2H2,1H3,(H,13,14,15)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2368 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -3.46825	SlogP: 2.4092	Reactive groups: 0

Topological Properties
Globularity: 0.0319042	Sterimol/B1: 2.55335	Sterimol/B2: 2.8881	Sterimol/B3: 2.89106
Sterimol/B4: 5.49884	Sterimol/L: 15.1981

Surface and Volume Properties
Accessible surface: 449.739	Positive charged surface: 249.352	Negative charged surface: 200.386	Volume: 222.25
Hydrophobic surface: 256.669	Hydrophilic surface: 193.07

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.