MMsINC Database Search


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MMsINC code: MMs02029442

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(CC(=O)NC1CCCC1)c1nccn1Cc1ccc(OC)cc1

InChI:

InChI=1/C18H23N3O2S/c1-23-16-8-6-14(7-9-16)12-21-11-10-19-18(21)24-13-17(22)20-15-4-2-3-5-15/h6-11,15H,2-5,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.371 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -4.45302	SlogP: 3.3573	Reactive groups: 0

Topological Properties
Globularity: 0.0440857	Sterimol/B1: 2.36658	Sterimol/B2: 3.10084	Sterimol/B3: 4.20634
Sterimol/B4: 10.289	Sterimol/L: 17.429

Surface and Volume Properties
Accessible surface: 638.285	Positive charged surface: 473.717	Negative charged surface: 164.568	Volume: 340.25
Hydrophobic surface: 525.714	Hydrophilic surface: 112.571

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.