MMsINC Database Search


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MMsINC code: MMs00714558

Type: Neutral
Formula: C₁₄H₂₃NOS

SMILES:

s1cccc1CC(=O)NCC(CCCC)CC

InChI:

InChI=1/C14H23NOS/c1-3-5-7-12(4-2)11-15-14(16)10-13-8-6-9-17-13/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5028 kcal/mol

Physical Properties
Molecular Weight: 253.41 g/mol	logS: -4.19078	SlogP: 3.62317	Reactive groups: 0

Topological Properties
Globularity: 0.0508584	Sterimol/B1: 2.15446	Sterimol/B2: 3.24854	Sterimol/B3: 3.2709
Sterimol/B4: 8.7581	Sterimol/L: 15.6663

Surface and Volume Properties
Accessible surface: 545.411	Positive charged surface: 360.583	Negative charged surface: 184.828	Volume: 269.125
Hydrophobic surface: 461.016	Hydrophilic surface: 84.395

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: no related molecules available.