MMsINC Database Search


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MMsINC code: MMs00937497

Type: Neutral
Formula: C₂₁H₁₅NO₃S

SMILES:

s1c-2c(cc1C(=O)N(CC=C)c1ccccc1)C(Oc1c-2cccc1)=O

InChI:

InChI=1/C21H15NO3S/c1-2-12-22(14-8-4-3-5-9-14)20(23)18-13-16-19(26-18)15-10-6-7-11-17(15)25-21(16)24/h2-11,13H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.348 kcal/mol

Physical Properties
Molecular Weight: 361.421 g/mol	logS: -6.82726	SlogP: 4.7805	Reactive groups: 0

Topological Properties
Globularity: 0.0141877	Sterimol/B1: 2.097	Sterimol/B2: 2.36241	Sterimol/B3: 3.5597
Sterimol/B4: 8.17347	Sterimol/L: 17.8412

Surface and Volume Properties
Accessible surface: 567.411	Positive charged surface: 282.553	Negative charged surface: 284.858	Volume: 328
Hydrophobic surface: 436.461	Hydrophilic surface: 130.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.