MMsINC Database Search


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MMsINC code: MMs02046723

Type: Neutral
Formula: C₁₉H₁₅NO₅S

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N(Cc2ccc(cc2)C(OC)=O)C1=O

InChI:

InChI=1/C19H15NO5S/c1-25-18(23)14-6-2-13(3-7-14)11-20-17(22)16(26-19(20)24)10-12-4-8-15(21)9-5-12/h2-10,21H,11H2,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8105 kcal/mol

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -4.77235	SlogP: 3.6817	Reactive groups: 0

Topological Properties
Globularity: 0.0640599	Sterimol/B1: 2.27959	Sterimol/B2: 3.06025	Sterimol/B3: 4.5383
Sterimol/B4: 7.56713	Sterimol/L: 19.2786

Surface and Volume Properties
Accessible surface: 605.899	Positive charged surface: 348.859	Negative charged surface: 257.04	Volume: 329.5
Hydrophobic surface: 409.218	Hydrophilic surface: 196.681

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.