MMsINC Database Search


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MMsINC code: MMs02559349

Type: Neutral
Formula: C₁₆H₁₁NO₄S

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N(c2ccc(O)cc2)C1=O

InChI:

InChI=1/C16H11NO4S/c18-12-5-1-10(2-6-12)9-14-15(20)17(16(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-19H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.455 kcal/mol

Physical Properties
Molecular Weight: 313.333 g/mol	logS: -4.08463	SlogP: 3.3387	Reactive groups: 0

Topological Properties
Globularity: 0.0905898	Sterimol/B1: 3.08193	Sterimol/B2: 4.37226	Sterimol/B3: 5.15171
Sterimol/B4: 5.2751	Sterimol/L: 14.4864

Surface and Volume Properties
Accessible surface: 521.678	Positive charged surface: 262.826	Negative charged surface: 258.852	Volume: 271.375
Hydrophobic surface: 315.897	Hydrophilic surface: 205.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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.