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ASINEX-ZINC04207301

MMsINC code: MMs00317748

Type: Tautomer
Formula: C₈H₁₃NS

SMILES:

s1cccc1C(N)C(C)C

InChI:

InChI=1/C8H13NS/c1-6(2)8(9)7-4-3-5-10-7/h3-6,8H,9H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8306 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.265 g/mol	logS: -1.58722	SlogP: 2.4994	Reactive groups: 0

Topological Properties
Globularity: 0.204531	Sterimol/B1: 2.69345	Sterimol/B2: 2.97309	Sterimol/B3: 3.96167
Sterimol/B4: 4.21113	Sterimol/L: 10.5112

Surface and Volume Properties
Accessible surface: 346.398	Positive charged surface: 209.512	Negative charged surface: 136.887	Volume: 162.875
Hydrophobic surface: 264.589	Hydrophilic surface: 81.809

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:

MMs00317747
ASINEX-ZINC04207301