MMsINC Database Search


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MMsINC code: MMs01322618

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(OCC(=O)N3CC(CCC3)C)cc1)cccc2

InChI:

InChI=1/C21H22N2O2S/c1-15-5-4-12-23(13-15)20(24)14-25-17-10-8-16(9-11-17)21-22-18-6-2-3-7-19(18)26-21/h2-3,6-11,15H,4-5,12-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5519 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.82853	SlogP: 4.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0115195	Sterimol/B1: 2.58697	Sterimol/B2: 3.53504	Sterimol/B3: 4.64407
Sterimol/B4: 4.83304	Sterimol/L: 21.7325

Surface and Volume Properties
Accessible surface: 653.678	Positive charged surface: 405.35	Negative charged surface: 248.328	Volume: 355.75
Hydrophobic surface: 564.666	Hydrophilic surface: 89.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.