MMsINC Database Search


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MMsINC code: MMs00237131

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC1CCCC1)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.758 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -5.13182	SlogP: 4.37896	Reactive groups: 0

Topological Properties
Globularity: 0.12302	Sterimol/B1: 2.39128	Sterimol/B2: 3.5707	Sterimol/B3: 5.55574
Sterimol/B4: 9.59267	Sterimol/L: 17.1646

Surface and Volume Properties
Accessible surface: 640.165	Positive charged surface: 430.249	Negative charged surface: 209.917	Volume: 367
Hydrophobic surface: 584.687	Hydrophilic surface: 55.478

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.