MMsINC Database Search


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MMsINC code: MMs00637172

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CCOc1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O2S/c26-21(22-10-13-24-14-11-22)19-16-23(20-9-5-4-8-18(19)20)12-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.509 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.21703	SlogP: 3.9944	Reactive groups: 0

Topological Properties
Globularity: 0.117739	Sterimol/B1: 2.56979	Sterimol/B2: 2.71899	Sterimol/B3: 5.81073
Sterimol/B4: 7.9713	Sterimol/L: 17.2416

Surface and Volume Properties
Accessible surface: 645.467	Positive charged surface: 397.224	Negative charged surface: 245.26	Volume: 358
Hydrophobic surface: 560.751	Hydrophilic surface: 84.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.