MMsINC Database Search


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MMsINC code: MMs00318501

Type: Neutral
Formula: C₁₅H₂₃N₃O₂S

SMILES:

S=C(NCCOC)N1CCN(CC1)c1cc(OC)ccc1

InChI:

InChI=1/C15H23N3O2S/c1-19-11-6-16-15(21)18-9-7-17(8-10-18)13-4-3-5-14(12-13)20-2/h3-5,12H,6-11H2,1-2H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.729 kcal/mol

Physical Properties
Molecular Weight: 309.434 g/mol	logS: -3.01553	SlogP: 1.3381	Reactive groups: 0

Topological Properties
Globularity: 0.0345017	Sterimol/B1: 2.37812	Sterimol/B2: 2.95885	Sterimol/B3: 4.2265
Sterimol/B4: 7.9908	Sterimol/L: 17.9894

Surface and Volume Properties
Accessible surface: 585.224	Positive charged surface: 453.174	Negative charged surface: 132.049	Volume: 303
Hydrophobic surface: 489.707	Hydrophilic surface: 95.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.