MMsINC Database Search


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MMsINC code: MMs00842395

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(CC(=O)NCCC=1CCCCC=1)c1ncccc1C(O)=O

InChI:

InChI=1/C16H20N2O3S/c19-14(17-10-8-12-5-2-1-3-6-12)11-22-15-13(16(20)21)7-4-9-18-15/h4-5,7,9H,1-3,6,8,10-11H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9068 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.56872	SlogP: 2.8786	Reactive groups: 0

Topological Properties
Globularity: 0.0299661	Sterimol/B1: 3.11098	Sterimol/B2: 3.32723	Sterimol/B3: 3.6273
Sterimol/B4: 6.49705	Sterimol/L: 18.9119

Surface and Volume Properties
Accessible surface: 589.968	Positive charged surface: 419.255	Negative charged surface: 170.713	Volume: 304.375
Hydrophobic surface: 409.359	Hydrophilic surface: 180.609

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

MMs00842396
CHEMDIV-ZINC00217945