MMsINC Database Search


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MMsINC code: MMs00132688

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(N)cc1OC

InChI:

InChI=1/C13H20N2O3S/c1-10-5-7-15(8-6-10)19(16,17)13-4-3-11(14)9-12(13)18-2/h3-4,9-10H,5-8,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3987 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.33907	SlogP: 1.698	Reactive groups: 0

Topological Properties
Globularity: 0.0814497	Sterimol/B1: 2.55316	Sterimol/B2: 4.4869	Sterimol/B3: 4.9523
Sterimol/B4: 4.98124	Sterimol/L: 14.4572

Surface and Volume Properties
Accessible surface: 490.952	Positive charged surface: 351.677	Negative charged surface: 139.275	Volume: 264.625
Hydrophobic surface: 356.245	Hydrophilic surface: 134.707

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.