MMsINC Database Search


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MMsINC code: MMs00547911

Type: Neutral
Formula: C₈H₁₀N₂O₂S

SMILES:

S1CCn2cc(nc12)CCC(O)=O

InChI:

InChI=1/C8H10N2O2S/c11-7(12)2-1-6-5-10-3-4-13-8(10)9-6/h5H,1-4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4417 kcal/mol

Physical Properties
Molecular Weight: 198.246 g/mol	logS: -1.7208	SlogP: 1.27237	Reactive groups: 0

Topological Properties
Globularity: 0.0446112	Sterimol/B1: 2.50276	Sterimol/B2: 2.82333	Sterimol/B3: 3.11625
Sterimol/B4: 5.12672	Sterimol/L: 13.6126

Surface and Volume Properties
Accessible surface: 391.304	Positive charged surface: 254.505	Negative charged surface: 136.799	Volume: 174.25
Hydrophobic surface: 196.321	Hydrophilic surface: 194.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00547912
CHEMBLOCK-ZINC04343244