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NCID-ZINC04876984

MMsINC code: MMs02411217

Type: Tautomer
Formula: C₁₀H₁₂O₂S

SMILES:

s1cccc1C(=O)CC(=O)CCC

InChI:

InChI=1/C10H12O2S/c1-2-4-8(11)7-9(12)10-5-3-6-13-10/h3,5-6H,2,4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4518 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.43408	SlogP: 2.6901	Reactive groups: 1

Topological Properties
Globularity: 0.0193561	Sterimol/B1: 2.37486	Sterimol/B2: 2.37659	Sterimol/B3: 3.4843
Sterimol/B4: 3.77341	Sterimol/L: 14.6327

Surface and Volume Properties
Accessible surface: 413.395	Positive charged surface: 231.378	Negative charged surface: 182.017	Volume: 190.875
Hydrophobic surface: 333.259	Hydrophilic surface: 80.136

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

MMs02411216
NCID-ZINC04876984