MMsINC Database Search


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MMsINC code: MMs01287774

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S1\C(=C\c2cc(OC)c(OC)cc2)\C(=O)N(CCN)C1=O

InChI:

InChI=1/C14H16N2O4S/c1-19-10-4-3-9(7-11(10)20-2)8-12-13(17)16(6-5-15)14(18)21-12/h3-4,7-8H,5-6,15H2,1-2H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9349 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -2.77679	SlogP: 1.6988	Reactive groups: 0

Topological Properties
Globularity: 0.122484	Sterimol/B1: 2.16522	Sterimol/B2: 3.32885	Sterimol/B3: 4.35408
Sterimol/B4: 8.25336	Sterimol/L: 13.8503

Surface and Volume Properties
Accessible surface: 533.642	Positive charged surface: 374.716	Negative charged surface: 158.926	Volume: 276.625
Hydrophobic surface: 347.05	Hydrophilic surface: 186.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.