MMsINC Database Search


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MMsINC code: MMs01144979

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C18H26N2O2S/c1-4-5-11-19-16(21)15-12-23-18(14-9-7-6-8-10-14)20(15)17(22)13(2)3/h6-10,13,15,18H,4-5,11-12H2,1-3H3,(H,19,21)/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2387 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -4.07414	SlogP: 3.297	Reactive groups: 0

Topological Properties
Globularity: 0.207433	Sterimol/B1: 3.95551	Sterimol/B2: 4.70118	Sterimol/B3: 5.48378
Sterimol/B4: 6.64679	Sterimol/L: 15.2737

Surface and Volume Properties
Accessible surface: 601.395	Positive charged surface: 407.425	Negative charged surface: 193.97	Volume: 334.875
Hydrophobic surface: 469.477	Hydrophilic surface: 131.918

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.