MMsINC Database Search


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MMsINC code: MMs02889478

Type: Neutral
Formula: C₁₀H₁₁NO₂S

SMILES:

s1c2c(nc1OCCOC)cccc2

InChI:

InChI=1/C10H11NO2S/c1-12-6-7-13-10-11-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3358 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -2.86475	SlogP: 2.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0218889	Sterimol/B1: 2.32907	Sterimol/B2: 3.22569	Sterimol/B3: 3.41762
Sterimol/B4: 4.57545	Sterimol/L: 14.7352

Surface and Volume Properties
Accessible surface: 427.335	Positive charged surface: 286.715	Negative charged surface: 140.62	Volume: 195.125
Hydrophobic surface: 369.893	Hydrophilic surface: 57.442

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.