MMsINC Database Search


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MMsINC code: MMs02648711

Type: Neutral
Formula: C₁₃H₉NOS

SMILES:

s1c2c(nc1Oc1ccccc1)cccc2

InChI:

InChI=1/C13H9NOS/c1-2-6-10(7-3-1)15-13-14-11-8-4-5-9-12(11)16-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9365 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -4.45444	SlogP: 4.0886	Reactive groups: 0

Topological Properties
Globularity: 0.0642338	Sterimol/B1: 3.17958	Sterimol/B2: 3.21883	Sterimol/B3: 3.58675
Sterimol/B4: 4.26005	Sterimol/L: 14.114

Surface and Volume Properties
Accessible surface: 431.142	Positive charged surface: 223.485	Negative charged surface: 207.657	Volume: 214
Hydrophobic surface: 394.26	Hydrophilic surface: 36.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.