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MMsINC code: MMs00839370

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1CC(NC1c1cc2c3c(n(c2cc1)C)cccc3)C(O)=O

InChI:

InChI=1/C17H16N2O2S/c1-19-14-5-3-2-4-11(14)12-8-10(6-7-15(12)19)16-18-13(9-22-16)17(20)21/h2-8,13,16,18H,9H2,1H3,(H,20,21)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2604 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.17326	SlogP: 3.5744	Reactive groups: 0

Topological Properties
Globularity: 0.0292991	Sterimol/B1: 2.06121	Sterimol/B2: 3.58528	Sterimol/B3: 3.67739
Sterimol/B4: 7.43002	Sterimol/L: 16.9528

Surface and Volume Properties
Accessible surface: 533.818	Positive charged surface: 305.812	Negative charged surface: 216.61	Volume: 287.75
Hydrophobic surface: 384.982	Hydrophilic surface: 148.836

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00839371
CHEMDIV-ZINC00205071