MMsINC Database Search


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MMsINC code: MMs01977699

Type: Ionized
Formula: C₁₈H₁₇O₃S-

SMILES:

S(CC(=O)c1c(cc(cc1C)C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H18O3S/c1-11-8-12(2)17(13(3)9-11)15(19)10-22-16-7-5-4-6-14(16)18(20)21/h4-9H,10H2,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0241 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -6.15714	SlogP: 2.95036	Reactive groups: 0

Topological Properties
Globularity: 0.196295	Sterimol/B1: 2.43719	Sterimol/B2: 3.9422	Sterimol/B3: 5.80138
Sterimol/B4: 6.47817	Sterimol/L: 14.136

Surface and Volume Properties
Accessible surface: 543.296	Positive charged surface: 264.747	Negative charged surface: 278.55	Volume: 306.125
Hydrophobic surface: 415.224	Hydrophilic surface: 128.072

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

search links for this molecule:

Parent related molecule:

MMs01977698
IFLAB-ZINC00240053