MMsINC Database Search


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MMsINC code: MMs00497173

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)C)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H14N2O3S/c1-11(20)12-5-4-6-13(9-12)18-16(21)10-23-17-19-14-7-2-3-8-15(14)22-17/h2-9H,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.297 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -5.94673	SlogP: 3.7612	Reactive groups: 0

Topological Properties
Globularity: 0.0110033	Sterimol/B1: 2.47015	Sterimol/B2: 2.57765	Sterimol/B3: 3.31072
Sterimol/B4: 6.34021	Sterimol/L: 19.2217

Surface and Volume Properties
Accessible surface: 585.347	Positive charged surface: 316.547	Negative charged surface: 268.799	Volume: 296.625
Hydrophobic surface: 419.579	Hydrophilic surface: 165.768

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.