MMsINC Database Search


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MMsINC code: MMs00233406

Type: Neutral
Formula: C₁₂H₁₁NO₄S

SMILES:

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

InChI:

InChI=1/C12H11NO4S/c1-2-17-9-5-7(3-4-8(9)14)6-10-11(15)13-12(16)18-10/h3-6,14H,2H2,1H3,(H,13,15,16)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0619 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -3.1063	SlogP: 2.1148	Reactive groups: 0

Topological Properties
Globularity: 0.0217569	Sterimol/B1: 2.55795	Sterimol/B2: 2.80519	Sterimol/B3: 3.04331
Sterimol/B4: 6.22173	Sterimol/L: 14.7855

Surface and Volume Properties
Accessible surface: 469.389	Positive charged surface: 267.716	Negative charged surface: 201.673	Volume: 226.375
Hydrophobic surface: 226.14	Hydrophilic surface: 243.249

Pharmacophoric Properties
Hydrogen bond donors: 2	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.