MMsINC Database Search


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MMsINC code: MMs01926854

Type: Neutral
Formula: C₁₇H₁₄O₄S

SMILES:

s1ccc(C)c1\C=C/1\Oc2c(ccc(OC(=O)CC)c2)C\1=O

InChI:

InChI=1/C17H14O4S/c1-3-16(18)20-11-4-5-12-13(8-11)21-14(17(12)19)9-15-10(2)6-7-22-15/h4-9H,3H2,1-2H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.643 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -5.07092	SlogP: 3.98812	Reactive groups: 1

Topological Properties
Globularity: 0.0237753	Sterimol/B1: 2.20355	Sterimol/B2: 3.91911	Sterimol/B3: 4.10004
Sterimol/B4: 6.3626	Sterimol/L: 17.5275

Surface and Volume Properties
Accessible surface: 559.873	Positive charged surface: 303.401	Negative charged surface: 256.472	Volume: 285.125
Hydrophobic surface: 459.66	Hydrophilic surface: 100.213

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.