MMsINC Database Search


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MMsINC code: MMs00511546

Type: Neutral
Formula: C₁₇H₁₃NO₃S

SMILES:

S1\C(=C\c2cc(OCc3ccccc3)ccc2)\C(=O)NC1=O

InChI:

InChI=1/C17H13NO3S/c19-16-15(22-17(20)18-16)10-13-7-4-8-14(9-13)21-11-12-5-2-1-3-6-12/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)=61.7479 kcal/mol

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

Topological Properties
Globularity: 0.0675238	Sterimol/B1: 3.44067	Sterimol/B2: 3.78557	Sterimol/B3: 4.25744
Sterimol/B4: 7.24047	Sterimol/L: 15.4717

Surface and Volume Properties
Accessible surface: 543.328	Positive charged surface: 272.055	Negative charged surface: 271.274	Volume: 280
Hydrophobic surface: 371.14	Hydrophilic surface: 172.188

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.