MMsINC Database Search


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MMsINC code: MMs02681746

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

S=C1Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H14N2O3S/c1-2-22-16(21)11-7-9-12(10-8-11)19-15(20)13-5-3-4-6-14(13)18-17(19)23/h3-10H,2H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1593 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -5.59967	SlogP: 3.2205	Reactive groups: 0

Topological Properties
Globularity: 0.0541332	Sterimol/B1: 2.30524	Sterimol/B2: 3.47139	Sterimol/B3: 5.25835
Sterimol/B4: 5.86692	Sterimol/L: 18.5995

Surface and Volume Properties
Accessible surface: 564.243	Positive charged surface: 316.697	Negative charged surface: 247.546	Volume: 296.375
Hydrophobic surface: 390.225	Hydrophilic surface: 174.018

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.