MMsINC Database Search


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MMsINC code: MMs00123882

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1)C)c1c2c(ccc1O)cccc2

InChI:

InChI=1/C17H16N2O3S/c1-9-13(16(21)22-2)15(19-17(23)18-9)14-11-6-4-3-5-10(11)7-8-12(14)20/h3-8,15,20H,1-2H3,(H2,18,19,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.91 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -5.25013	SlogP: 2.6067	Reactive groups: 0

Topological Properties
Globularity: 0.22651	Sterimol/B1: 3.29194	Sterimol/B2: 4.20251	Sterimol/B3: 5.01265
Sterimol/B4: 6.6664	Sterimol/L: 13.0709

Surface and Volume Properties
Accessible surface: 513.737	Positive charged surface: 297.187	Negative charged surface: 211.306	Volume: 297.875
Hydrophobic surface: 356.234	Hydrophilic surface: 157.503

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.