MMsINC Database Search


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MMsINC code: MMs02693968

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S=C(NC(=O)Cc1ccc(OC)cc1)N1CCC(CC1)C

InChI:

InChI=1/C16H22N2O2S/c1-12-7-9-18(10-8-12)16(21)17-15(19)11-13-3-5-14(20-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2424 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -4.50667	SlogP: 2.37067	Reactive groups: 0

Topological Properties
Globularity: 0.0508764	Sterimol/B1: 2.91291	Sterimol/B2: 3.13615	Sterimol/B3: 4.46936
Sterimol/B4: 5.29384	Sterimol/L: 18.9335

Surface and Volume Properties
Accessible surface: 572.968	Positive charged surface: 409.401	Negative charged surface: 163.567	Volume: 300.875
Hydrophobic surface: 456.481	Hydrophilic surface: 116.487

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.