MMsINC Database Search


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MMsINC code: MMs03303573

Type: Ionized
Formula: C₁₀H₁₁O₂S-

SMILES:

SC(Cc1cc(ccc1)C)C(=O)[O-]

InChI:

InChI=1/C10H12O2S/c1-7-3-2-4-8(5-7)6-9(13)10(11)12/h2-5,9,13H,6H2,1H3,(H,11,12)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2839 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -3.13858	SlogP: 0.58579	Reactive groups: 1

Topological Properties
Globularity: 0.0729254	Sterimol/B1: 2.59566	Sterimol/B2: 3.126	Sterimol/B3: 3.73917
Sterimol/B4: 5.99076	Sterimol/L: 11.6852

Surface and Volume Properties
Accessible surface: 391.667	Positive charged surface: 190.459	Negative charged surface: 201.208	Volume: 189.5
Hydrophobic surface: 263.226	Hydrophilic surface: 128.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03303572
PUBCHEM-ZINC05546224