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PUBCHEM-ZINC05907310

MMsINC code: MMs03439173

Type: Neutral
Formula: C₉H₁₅NS

SMILES:

s1cccc1CNC(CC)C

InChI:

InChI=1/C9H15NS/c1-3-8(2)10-7-9-5-4-6-11-9/h4-6,8,10H,3,7H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8776 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.292 g/mol	logS: -1.78824	SlogP: 2.9026	Reactive groups: 0

Topological Properties
Globularity: 0.0908778	Sterimol/B1: 2.15646	Sterimol/B2: 2.9216	Sterimol/B3: 3.35633
Sterimol/B4: 5.99792	Sterimol/L: 11.9373

Surface and Volume Properties
Accessible surface: 394.752	Positive charged surface: 240.062	Negative charged surface: 154.69	Volume: 183
Hydrophobic surface: 335.694	Hydrophilic surface: 59.058

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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Ions/Tautomers related molecules

MMs03439174
PUBCHEM-ZINC05907310