MMsINC Database Search


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MMsINC code: MMs00627565

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S=C(Nc1ccc(OC)cc1OC)N1CCC(O)CC1

InChI:

InChI=1/C14H20N2O3S/c1-18-11-3-4-12(13(9-11)19-2)15-14(20)16-7-5-10(17)6-8-16/h3-4,9-10,17H,5-8H2,1-2H3,(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.283 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -3.22638	SlogP: 1.8573	Reactive groups: 0

Topological Properties
Globularity: 0.0491394	Sterimol/B1: 2.2175	Sterimol/B2: 2.97559	Sterimol/B3: 3.99344
Sterimol/B4: 7.8388	Sterimol/L: 16.1739

Surface and Volume Properties
Accessible surface: 537.313	Positive charged surface: 407.42	Negative charged surface: 129.893	Volume: 278.25
Hydrophobic surface: 413.55	Hydrophilic surface: 123.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.