MMsINC Database Search


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MMsINC code: MMs02626781

Type: Ionized
Formula: C₁₄H₁₃O₂S-

SMILES:

s1ccc(C)c1-c1ccc(cc1)C(C(=O)[O-])C

InChI:

InChI=1/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7312 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -4.08737	SlogP: 2.57692	Reactive groups: 0

Topological Properties
Globularity: 0.0880948	Sterimol/B1: 2.3293	Sterimol/B2: 3.35618	Sterimol/B3: 3.80278
Sterimol/B4: 6.1334	Sterimol/L: 13.7995

Surface and Volume Properties
Accessible surface: 465.281	Positive charged surface: 227.817	Negative charged surface: 237.464	Volume: 238.125
Hydrophobic surface: 367.891	Hydrophilic surface: 97.39

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

search links for this molecule:

Parent related molecule:

MMs02626780
PUBCHEM-ZINC00020383