MMsINC Database Search


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MMsINC code: MMs00283904

Type: Neutral
Formula: C₈H₁₂NO₃S+

SMILES:

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

InChI:

InChI=1/C8H11NO3S/c1-8-4-2-3-5-9(8)6-7-13(10,11)12/h2-5H,6-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0413 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -0.3303	SlogP: -0.12898	Reactive groups: 0

Topological Properties
Globularity: 0.0867994	Sterimol/B1: 2.31345	Sterimol/B2: 2.70853	Sterimol/B3: 3.23952
Sterimol/B4: 6.03881	Sterimol/L: 12.2343

Surface and Volume Properties
Accessible surface: 379.877	Positive charged surface: 213.865	Negative charged surface: 166.012	Volume: 176.5
Hydrophobic surface: 233.74	Hydrophilic surface: 146.137

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

MMs00283905
ASINEX-ZINC03032858