MMsINC Database Search


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MMsINC code: MMs01370601

Type: Neutral
Formula: C₁₉H₁₅NO₄S₂

SMILES:

S1\C(=C\c2ccccc2OCc2ccc(cc2)C(OC)=O)\C(=O)NC1=S

InChI:

InChI=1/C19H15NO4S2/c1-23-18(22)13-8-6-12(7-9-13)11-24-15-5-3-2-4-14(15)10-16-17(21)20-19(25)26-16/h2-10H,11H2,1H3,(H,20,21,25)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0717 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -6.54395	SlogP: 3.8074	Reactive groups: 0

Topological Properties
Globularity: 0.0510729	Sterimol/B1: 3.09086	Sterimol/B2: 4.1092	Sterimol/B3: 6.38228
Sterimol/B4: 7.23008	Sterimol/L: 17.1605

Surface and Volume Properties
Accessible surface: 649.991	Positive charged surface: 346.661	Negative charged surface: 303.33	Volume: 340.25
Hydrophobic surface: 415.44	Hydrophilic surface: 234.551

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.