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ASINEX-ZINC04383806

MMsINC code: MMs00328408

Type: Tautomer
Formula: C₈H₁₃NS

SMILES:

s1cccc1C(N)CCC

InChI:

InChI=1/C8H13NS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-7H,2,4,9H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3406 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.265 g/mol	logS: -1.90067	SlogP: 2.6435	Reactive groups: 0

Topological Properties
Globularity: 0.12496	Sterimol/B1: 2.54468	Sterimol/B2: 2.90939	Sterimol/B3: 3.67691
Sterimol/B4: 4.83595	Sterimol/L: 11.9386

Surface and Volume Properties
Accessible surface: 361.78	Positive charged surface: 216.595	Negative charged surface: 145.185	Volume: 164.125
Hydrophobic surface: 292.182	Hydrophilic surface: 69.598

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:

MMs00328407
ASINEX-ZINC04383806