MMsINC Database Search


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MMsINC code: MMs02756749

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S1\C(=C/c2cc(CC=C)c(OC)c(OC)c2)\C(=O)NC1=O

InChI:

InChI=1/C15H15NO4S/c1-4-5-10-6-9(7-11(19-2)13(10)20-3)8-12-14(17)16-15(18)21-12/h4,6-8H,1,5H2,2-3H3,(H,16,17,18)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8093 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -4.34958	SlogP: 2.75617	Reactive groups: 0

Topological Properties
Globularity: 0.114016	Sterimol/B1: 2.03603	Sterimol/B2: 3.43265	Sterimol/B3: 4.10395
Sterimol/B4: 9.66937	Sterimol/L: 13.84

Surface and Volume Properties
Accessible surface: 525.207	Positive charged surface: 336.524	Negative charged surface: 188.683	Volume: 277.375
Hydrophobic surface: 306.757	Hydrophilic surface: 218.45

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.