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ASINEX-ZINC04218409

MMsINC code: MMs00319101

Type: Tautomer
Formula: C₈H₁₁NS

SMILES:

s1c2c(cc1)C(NCC2)C

InChI:

InChI=1/C8H11NS/c1-6-7-3-5-10-8(7)2-4-9-6/h3,5-6,9H,2,4H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9633 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.249 g/mol	logS: -1.44313	SlogP: 2.05027	Reactive groups: 0

Topological Properties
Globularity: 0.127069	Sterimol/B1: 2.39699	Sterimol/B2: 2.54824	Sterimol/B3: 3.25762
Sterimol/B4: 7.05761	Sterimol/L: 9.76792

Surface and Volume Properties
Accessible surface: 331.444	Positive charged surface: 212.866	Negative charged surface: 118.578	Volume: 152.5
Hydrophobic surface: 286.87	Hydrophilic surface: 44.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00319100
ASINEX-ZINC04218409