MMsINC Database Search


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MMsINC code: MMs00604808

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S=C(N1CCN(CC1)c1ccc(cc1)C)c1ccc(O)cc1

InChI:

InChI=1/C18H20N2OS/c1-14-2-6-16(7-3-14)19-10-12-20(13-11-19)18(22)15-4-8-17(21)9-5-15/h2-9,21H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.611 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -4.87948	SlogP: 3.19832	Reactive groups: 0

Topological Properties
Globularity: 0.0632784	Sterimol/B1: 3.14719	Sterimol/B2: 3.3585	Sterimol/B3: 4.09212
Sterimol/B4: 6.89829	Sterimol/L: 16.6772

Surface and Volume Properties
Accessible surface: 553.38	Positive charged surface: 338.88	Negative charged surface: 214.499	Volume: 306.375
Hydrophobic surface: 430.441	Hydrophilic surface: 122.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.