MMsINC Database Search


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MMsINC code: MMs02182866

Type: Neutral
Formula: C₁₀H₁₀N₂OS

SMILES:

S(N)CC1=Cc2c(OC1=N)cccc2

InChI:

InChI=1/C10H10N2OS/c11-10-8(6-14-12)5-7-3-1-2-4-9(7)13-10/h1-5,11H,6,12H2/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3138 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -4.05915	SlogP: 2.04657	Reactive groups: 0

Topological Properties
Globularity: 0.0545344	Sterimol/B1: 3.20155	Sterimol/B2: 3.20698	Sterimol/B3: 3.33711
Sterimol/B4: 4.6269	Sterimol/L: 12.0449

Surface and Volume Properties
Accessible surface: 399.621	Positive charged surface: 232.606	Negative charged surface: 167.015	Volume: 192.125
Hydrophobic surface: 230.48	Hydrophilic surface: 169.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.