MMsINC Database Search


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MMsINC code: MMs02653277

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(=O)NCC(C)C

InChI:

InChI=1/C18H26N2O2S/c1-12(2)10-19-16(21)15-11-23-18(14-8-6-5-7-9-14)20(15)17(22)13(3)4/h5-9,12-13,15,18H,10-11H2,1-4H3,(H,19,21)/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7971 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -3.76069	SlogP: 3.1529	Reactive groups: 0

Topological Properties
Globularity: 0.240122	Sterimol/B1: 3.63725	Sterimol/B2: 5.46088	Sterimol/B3: 5.50943
Sterimol/B4: 5.63071	Sterimol/L: 14.1884

Surface and Volume Properties
Accessible surface: 588.097	Positive charged surface: 387.382	Negative charged surface: 200.715	Volume: 334.125
Hydrophobic surface: 448.66	Hydrophilic surface: 139.437

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.