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MMsINC code: MMs00842387

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(CC(=O)N1CC(CC(C1)C)C)c1ncccc1C(O)=O

InChI:

InChI=1/C15H20N2O3S/c1-10-6-11(2)8-17(7-10)13(18)9-21-14-12(15(19)20)4-3-5-16-14/h3-5,10-11H,6-9H2,1-2H3,(H,19,20)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7736 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.65307	SlogP: 2.3764	Reactive groups: 0

Topological Properties
Globularity: 0.0480703	Sterimol/B1: 2.18353	Sterimol/B2: 3.17948	Sterimol/B3: 4.92064
Sterimol/B4: 5.99013	Sterimol/L: 15.8073

Surface and Volume Properties
Accessible surface: 535.59	Positive charged surface: 375.188	Negative charged surface: 160.401	Volume: 290.5
Hydrophobic surface: 349.019	Hydrophilic surface: 186.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00842388
CHEMDIV-ZINC00217939