MMsINC Database Search


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MMsINC code: MMs00485921

Type: Ionized
Formula: C₁₇H₂₀NO₂S-

SMILES:

S(CCC(=O)[O-])c1c2c(nc(C)c1CCC)c(ccc2)C

InChI:

InChI=1/C17H21NO2S/c1-4-6-13-12(3)18-16-11(2)7-5-8-14(16)17(13)21-10-9-15(19)20/h5,7-8H,4,6,9-10H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1317 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -4.7978	SlogP: 3.03621	Reactive groups: 0

Topological Properties
Globularity: 0.128499	Sterimol/B1: 2.24514	Sterimol/B2: 2.46483	Sterimol/B3: 5.07903
Sterimol/B4: 9.24444	Sterimol/L: 13.7171

Surface and Volume Properties
Accessible surface: 555.248	Positive charged surface: 331.048	Negative charged surface: 219.929	Volume: 304
Hydrophobic surface: 407.86	Hydrophilic surface: 147.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00485920
CHEMBLOCK-ZINC00032798