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PUBCHEM-ZINC02047910

MMsINC code: MMs02865618

Type: Ionized
Formula: C₈H₁₄NS+

SMILES:

s1cccc1C([NH2+]C)CC

InChI:

InChI=1/C8H13NS/c1-3-7(9-2)8-5-4-6-10-8/h4-7,9H,3H2,1-2H3/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.14641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.273 g/mol	logS: -1.43664	SlogP: 1.4879	Reactive groups: 0

Topological Properties
Globularity: 0.188568	Sterimol/B1: 2.4224	Sterimol/B2: 3.43231	Sterimol/B3: 3.8337
Sterimol/B4: 6.08169	Sterimol/L: 10.4335

Surface and Volume Properties
Accessible surface: 364.641	Positive charged surface: 251.233	Negative charged surface: 113.408	Volume: 167.5
Hydrophobic surface: 301.547	Hydrophilic surface: 63.094

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

MMs02865617
PUBCHEM-ZINC02047910