MMsINC Database Search


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MMsINC code: MMs00230582

Type: Neutral
Formula: C₁₇H₁₁NO₄S

SMILES:

S1\C(=C\c2ccc(OC(=O)c3ccccc3)cc2)\C(=O)NC1=O

InChI:

InChI=1/C17H11NO4S/c19-15-14(23-17(21)18-15)10-11-6-8-13(9-7-11)22-16(20)12-4-2-1-3-5-12/h1-10H,(H,18,19,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8527 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -5.20472	SlogP: 3.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0498056	Sterimol/B1: 3.2535	Sterimol/B2: 3.46286	Sterimol/B3: 3.82461
Sterimol/B4: 4.80027	Sterimol/L: 18.8484

Surface and Volume Properties
Accessible surface: 549.132	Positive charged surface: 266.307	Negative charged surface: 282.825	Volume: 284.5
Hydrophobic surface: 355.091	Hydrophilic surface: 194.041

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.