MMsINC Database Search


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MMsINC code: MMs00644028

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

s1ccc(C)c1CN1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C13H20N2O2S/c1-3-17-13(16)15-7-5-14(6-8-15)10-12-11(2)4-9-18-12/h4,9H,3,5-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3796 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -1.84292	SlogP: 2.59702	Reactive groups: 0

Topological Properties
Globularity: 0.0842203	Sterimol/B1: 2.20463	Sterimol/B2: 3.5339	Sterimol/B3: 3.8149
Sterimol/B4: 6.73557	Sterimol/L: 15.1837

Surface and Volume Properties
Accessible surface: 509.239	Positive charged surface: 355.391	Negative charged surface: 153.848	Volume: 262.75
Hydrophobic surface: 443.296	Hydrophilic surface: 65.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00644029
CHEMBRIDGE-ZINC00757125