MMsINC Database Search


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MMsINC code: MMs00847402

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCCC1C)CC

InChI:

InChI=1/C18H24N2O2S/c1-3-20-15-10-13(8-9-16(15)23-11-17(20)21)18(22)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,22)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1887 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.79747	SlogP: 3.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0633022	Sterimol/B1: 2.57097	Sterimol/B2: 2.9208	Sterimol/B3: 4.58152
Sterimol/B4: 7.33629	Sterimol/L: 16.5935

Surface and Volume Properties
Accessible surface: 574.504	Positive charged surface: 380.344	Negative charged surface: 194.16	Volume: 322.5
Hydrophobic surface: 430.674	Hydrophilic surface: 143.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.