MMsINC Database Search


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MMsINC code: MMs00437051

Type: Neutral
Formula: C₁₃H₁₆NO₃S+

SMILES:

S(O)(=O)(=O)CCC[n+]1c2cc(ccc2ccc1)C

InChI:

InChI=1/C13H15NO3S/c1-11-5-6-12-4-2-7-14(13(12)10-11)8-3-9-18(15,16)17/h2,4-7,10H,3,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0414 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -2.53928	SlogP: 1.41432	Reactive groups: 0

Topological Properties
Globularity: 0.0831895	Sterimol/B1: 1.98377	Sterimol/B2: 2.89515	Sterimol/B3: 3.72574
Sterimol/B4: 8.96373	Sterimol/L: 13.5541

Surface and Volume Properties
Accessible surface: 480.96	Positive charged surface: 273.445	Negative charged surface: 202.205	Volume: 243.75
Hydrophobic surface: 333.354	Hydrophilic surface: 147.606

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00437052
ASINEX-ZINC05018039