MMsINC Database Search


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MMsINC code: MMs00044120

Type: Neutral
Formula: C₈H₉NO₃S

SMILES:

S(=O)(=O)(CC(=O)c1cccnc1)C

InChI:

InChI=1/C8H9NO3S/c1-13(11,12)6-8(10)7-3-2-4-9-5-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7928 kcal/mol

Physical Properties
Molecular Weight: 199.23 g/mol	logS: -0.54282	SlogP: 0.3089	Reactive groups: 0

Topological Properties
Globularity: 0.0315221	Sterimol/B1: 2.9994	Sterimol/B2: 3.03307	Sterimol/B3: 3.03861
Sterimol/B4: 4.22046	Sterimol/L: 12.7968

Surface and Volume Properties
Accessible surface: 375.085	Positive charged surface: 216.714	Negative charged surface: 158.371	Volume: 171.125
Hydrophobic surface: 264.253	Hydrophilic surface: 110.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.