MMsINC Database Search


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MMsINC code: MMs00083460

Type: Neutral
Formula: C₁₄H₁₁NO₂S

SMILES:

s1c2c(nc1Cc1cc(O)ccc1O)cccc2

InChI:

InChI=1/C14H11NO2S/c16-10-5-6-12(17)9(7-10)8-14-15-11-3-1-2-4-13(11)18-14/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9689 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -2.98084	SlogP: 3.29827	Reactive groups: 0

Topological Properties
Globularity: 0.115358	Sterimol/B1: 3.03715	Sterimol/B2: 3.41566	Sterimol/B3: 4.37478
Sterimol/B4: 5.51887	Sterimol/L: 13.3015

Surface and Volume Properties
Accessible surface: 472.806	Positive charged surface: 270.436	Negative charged surface: 202.37	Volume: 233.125
Hydrophobic surface: 367.07	Hydrophilic surface: 105.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.