MMsINC Database Search


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MMsINC code: MMs00317749

Type: Neutral
Formula: C₈H₁₄NS+

SMILES:

s1cccc1C([NH3+])C(C)C

InChI:

InChI=1/C8H13NS/c1-6(2)8(9)7-4-3-5-10-7/h3-6,8H,9H2,1-2H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.46977 kcal/mol

Physical Properties
Molecular Weight: 156.273 g/mol	logS: -1.56283	SlogP: 1.7826	Reactive groups: 0

Topological Properties
Globularity: 0.240442	Sterimol/B1: 2.06059	Sterimol/B2: 3.08623	Sterimol/B3: 3.75214
Sterimol/B4: 4.86622	Sterimol/L: 10.5075

Surface and Volume Properties
Accessible surface: 355.291	Positive charged surface: 226.572	Negative charged surface: 128.719	Volume: 167.375
Hydrophobic surface: 268.66	Hydrophilic surface: 86.631

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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Ions/Tautomers related molecules

MMs00317750
ASINEX-ZINC04207302