MMsINC Database Search


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MMsINC code: MMs01978102

Type: Neutral
Formula: C₁₄H₁₅NO₄S

SMILES:

S1CCC(NC(=O)c2cc(OC)ccc2)=C1C(OC)=O

InChI:

InChI=1/C14H15NO4S/c1-18-10-5-3-4-9(8-10)13(16)15-11-6-7-20-12(11)14(17)19-2/h3-5,8H,6-7H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0765 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -3.64912	SlogP: 1.9465	Reactive groups: 0

Topological Properties
Globularity: 0.0136514	Sterimol/B1: 2.56574	Sterimol/B2: 2.83694	Sterimol/B3: 5.01299
Sterimol/B4: 5.37108	Sterimol/L: 16.045

Surface and Volume Properties
Accessible surface: 523.302	Positive charged surface: 360.684	Negative charged surface: 162.618	Volume: 265.25
Hydrophobic surface: 407.628	Hydrophilic surface: 115.674

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.