MMsINC Database Search


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MMsINC code: MMs02998499

Type: Neutral
Formula: C₁₂H₁₄NO₃S+

SMILES:

S(O)(=O)(=O)CCC[n+]1cc2c(cccc2)cc1

InChI:

InChI=1/C12H13NO3S/c14-17(15,16)9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-6,8,10H,3,7,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.925 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -2.09656	SlogP: 1.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0622209	Sterimol/B1: 3.00266	Sterimol/B2: 3.83865	Sterimol/B3: 4.00599
Sterimol/B4: 4.58769	Sterimol/L: 15.4223

Surface and Volume Properties
Accessible surface: 466.982	Positive charged surface: 266.812	Negative charged surface: 189.099	Volume: 224.625
Hydrophobic surface: 312.965	Hydrophilic surface: 154.017

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

MMs02998500
PUBCHEM-ZINC03130486