MMsINC Database Search


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MMsINC code: MMs02912535

Type: Neutral
Formula: C₁₄H₂₃NOS

SMILES:

s1cccc1CC(=O)NC(CCCCCC)C

InChI:

InChI=1/C14H23NOS/c1-3-4-5-6-8-12(2)15-14(16)11-13-9-7-10-17-13/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0307 kcal/mol

Physical Properties
Molecular Weight: 253.41 g/mol	logS: -4.31622	SlogP: 3.76567	Reactive groups: 0

Topological Properties
Globularity: 0.0446114	Sterimol/B1: 2.7854	Sterimol/B2: 2.89379	Sterimol/B3: 3.50596
Sterimol/B4: 7.45085	Sterimol/L: 17.4066

Surface and Volume Properties
Accessible surface: 551.171	Positive charged surface: 369.093	Negative charged surface: 182.078	Volume: 272.125
Hydrophobic surface: 476.286	Hydrophilic surface: 74.885

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.