MMsINC Database Search


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MMsINC code: MMs03132514

Type: Neutral
Formula: C₁₄H₂₃NOS

SMILES:

s1cccc1CC(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C14H23NOS/c1-11(2)6-4-7-12(3)15-14(16)10-13-8-5-9-17-13/h5,8-9,11-12H,4,6-7,10H2,1-3H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8896 kcal/mol

Physical Properties
Molecular Weight: 253.41 g/mol	logS: -4.31622	SlogP: 3.62157	Reactive groups: 0

Topological Properties
Globularity: 0.0671458	Sterimol/B1: 2.69326	Sterimol/B2: 3.57394	Sterimol/B3: 4.07763
Sterimol/B4: 6.31758	Sterimol/L: 16.2452

Surface and Volume Properties
Accessible surface: 540.173	Positive charged surface: 352.071	Negative charged surface: 188.102	Volume: 271.125
Hydrophobic surface: 448.58	Hydrophilic surface: 91.593

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.