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ASINEX-ZINC03032858

MMsINC code: MMs00283905

Type: Ionized
Formula: C₈H₁₁NO₃S

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0965 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 201.246 g/mol	logS: -0.40182	SlogP: 0.09412	Reactive groups: 0

Topological Properties
Globularity: 0.0972856	Sterimol/B1: 2.24246	Sterimol/B2: 2.73213	Sterimol/B3: 3.44618
Sterimol/B4: 6.34506	Sterimol/L: 11.6594

Surface and Volume Properties
Accessible surface: 374.499	Positive charged surface: 189.656	Negative charged surface: 184.843	Volume: 174.75
Hydrophobic surface: 239.259	Hydrophilic surface: 135.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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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Parent related molecule:

MMs00283904
ASINEX-ZINC03032858