MMsINC Database Search


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MMsINC code: MMs02690109

Type: Neutral
Formula: C₈H₉NO₂S

SMILES:

S(C)c1ncc(cc1)C(OC)=O

InChI:

InChI=1/C8H9NO2S/c1-11-8(10)6-3-4-7(12-2)9-5-6/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4011 kcal/mol

Physical Properties
Molecular Weight: 183.231 g/mol	logS: -1.84113	SlogP: 1.5901	Reactive groups: 0

Topological Properties
Globularity: 0.0158616	Sterimol/B1: 2.37515	Sterimol/B2: 2.3757	Sterimol/B3: 2.52226
Sterimol/B4: 5.13956	Sterimol/L: 12.9035

Surface and Volume Properties
Accessible surface: 385.836	Positive charged surface: 253.732	Negative charged surface: 132.104	Volume: 169.625
Hydrophobic surface: 289.675	Hydrophilic surface: 96.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.