MMsINC Database Search


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MMsINC code: MMs00240302

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O2S/c1-15-8-11-18(12-9-15)23(21(25)19-13-10-16(2)26-19)14-20(24)22-17-6-4-3-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.758 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -5.48657	SlogP: 4.46064	Reactive groups: 0

Topological Properties
Globularity: 0.0934047	Sterimol/B1: 3.4614	Sterimol/B2: 3.96307	Sterimol/B3: 3.96444
Sterimol/B4: 9.00326	Sterimol/L: 16.1758

Surface and Volume Properties
Accessible surface: 640.92	Positive charged surface: 412.177	Negative charged surface: 228.744	Volume: 365.375
Hydrophobic surface: 583.474	Hydrophilic surface: 57.446

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

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.