MMsINC Database Search


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MMsINC code: MMs02254612

Type: Neutral
Formula: C₉H₁₄NO₃S+

SMILES:

S(O)(=O)(=O)CCC[n+]1ccccc1C

InChI:

InChI=1/C9H13NO3S/c1-9-5-2-3-6-10(9)7-4-8-14(11,12)13/h2-3,5-6H,4,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6619 kcal/mol

Physical Properties
Molecular Weight: 216.281 g/mol	logS: -0.53207	SlogP: 0.26112	Reactive groups: 0

Topological Properties
Globularity: 0.0942714	Sterimol/B1: 2.31186	Sterimol/B2: 2.90445	Sterimol/B3: 3.64041
Sterimol/B4: 6.06363	Sterimol/L: 13.4136

Surface and Volume Properties
Accessible surface: 411.24	Positive charged surface: 240.094	Negative charged surface: 171.146	Volume: 194.375
Hydrophobic surface: 262.266	Hydrophilic surface: 148.974

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

MMs02254613
NCID-ZINC01601733