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MMsINC code: MMs01015952

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(CCC(O)=O)C=1NC(=O)C(Cc2ccccc2)=C(N=1)C

InChI:

InChI=1/C15H16N2O3S/c1-10-12(9-11-5-3-2-4-6-11)14(20)17-15(16-10)21-8-7-13(18)19/h2-6H,7-9H2,1H3,(H,18,19)(H,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.55888 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.73732	SlogP: 2.19677	Reactive groups: 0

Topological Properties
Globularity: 0.0937838	Sterimol/B1: 2.32267	Sterimol/B2: 2.79175	Sterimol/B3: 5.55678
Sterimol/B4: 6.1924	Sterimol/L: 16.048

Surface and Volume Properties
Accessible surface: 528.834	Positive charged surface: 312.94	Negative charged surface: 215.895	Volume: 280.375
Hydrophobic surface: 325.949	Hydrophilic surface: 202.885

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01015953
CHEMDIV-ZINC06752735