MMsINC Database Search


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MMsINC code: MMs02762270

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)=70.8985 kcal/mol

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

Topological Properties
Globularity: 0.0559508	Sterimol/B1: 3.5741	Sterimol/B2: 3.76662	Sterimol/B3: 4.34744
Sterimol/B4: 7.55626	Sterimol/L: 15.7095

Surface and Volume Properties
Accessible surface: 545.955	Positive charged surface: 274.691	Negative charged surface: 271.264	Volume: 282.875
Hydrophobic surface: 372.392	Hydrophilic surface: 173.563

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.