MMsINC Database Search


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MMsINC code: MMs00478757

Type: Neutral
Formula: C₁₃H₁₃O₃S+

SMILES:

[S+]1(CCCC1)C=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C13H12O3S/c14-11-9-5-1-2-6-10(9)16-13(15)12(11)17-7-3-4-8-17/h1-2,5-6H,3-4,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1455 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.92451	SlogP: 2.2443	Reactive groups: 0

Topological Properties
Globularity: 0.0759278	Sterimol/B1: 3.56292	Sterimol/B2: 3.73966	Sterimol/B3: 3.81028
Sterimol/B4: 4.68557	Sterimol/L: 13.3655

Surface and Volume Properties
Accessible surface: 438.434	Positive charged surface: 280.272	Negative charged surface: 158.161	Volume: 225.5
Hydrophobic surface: 349.284	Hydrophilic surface: 89.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.