MMsINC Database Search


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MMsINC code: MMs00769652

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S=C1N(C(=O)/C(/N1C)=C\c1ccccc1O)C1CCCCC1

InChI:

InChI=1/C17H20N2O2S/c1-18-14(11-12-7-5-6-10-15(12)20)16(21)19(17(18)22)13-8-3-2-4-9-13/h5-7,10-11,13,20H,2-4,8-9H2,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3521 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.84886	SlogP: 3.1247	Reactive groups: 0

Topological Properties
Globularity: 0.0678232	Sterimol/B1: 2.65332	Sterimol/B2: 2.90632	Sterimol/B3: 4.45914
Sterimol/B4: 5.64556	Sterimol/L: 16.0903

Surface and Volume Properties
Accessible surface: 532.255	Positive charged surface: 344.601	Negative charged surface: 187.654	Volume: 298.625
Hydrophobic surface: 403.211	Hydrophilic surface: 129.044

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.