MMsINC Database Search


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MMsINC code: MMs02749417

Type: Neutral
Formula: C₁₄H₁₁NO₂S

SMILES:

s1c2c(nc1Oc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C14H11NO2S/c1-16-10-6-8-11(9-7-10)17-14-15-12-4-2-3-5-13(12)18-14/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.482 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -4.50482	SlogP: 4.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0547515	Sterimol/B1: 2.61713	Sterimol/B2: 3.3434	Sterimol/B3: 4.39527
Sterimol/B4: 4.45861	Sterimol/L: 16.2321

Surface and Volume Properties
Accessible surface: 475.386	Positive charged surface: 279.896	Negative charged surface: 195.491	Volume: 236.625
Hydrophobic surface: 428.601	Hydrophilic surface: 46.785

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.