MMsINC Database Search


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MMsINC code: MMs00227010

Type: Neutral
Formula: C₁₇H₁₃NO₃S

SMILES:

S1\C(=C/c2ccccc2OCc2ccccc2)\C(=O)NC1=O

InChI:

InChI=1/C17H13NO3S/c19-16-15(22-17(20)18-16)10-13-8-4-5-9-14(13)21-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19,20)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5198 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -4.90894	SlogP: 3.8559	Reactive groups: 0

Topological Properties
Globularity: 0.064209	Sterimol/B1: 3.43056	Sterimol/B2: 3.60279	Sterimol/B3: 3.61784
Sterimol/B4: 7.86175	Sterimol/L: 15.698

Surface and Volume Properties
Accessible surface: 544.298	Positive charged surface: 274.554	Negative charged surface: 269.743	Volume: 282.75
Hydrophobic surface: 376.828	Hydrophilic surface: 167.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.