MMsINC Database Search


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MMsINC code: MMs03237148

Type: Neutral
Formula: C₁₉H₂₁NOS

SMILES:

s1c2c(nc1C(C(O)c1ccc(cc1)C)CCC)cccc2

InChI:

InChI=1/C19H21NOS/c1-3-6-15(18(21)14-11-9-13(2)10-12-14)19-20-16-7-4-5-8-17(16)22-19/h4-5,7-12,15,18,21H,3,6H2,1-2H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3727 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -5.20833	SlogP: 5.31752	Reactive groups: 0

Topological Properties
Globularity: 0.0849464	Sterimol/B1: 2.17472	Sterimol/B2: 3.27051	Sterimol/B3: 4.47605
Sterimol/B4: 7.9215	Sterimol/L: 17.0731

Surface and Volume Properties
Accessible surface: 582.006	Positive charged surface: 338.291	Negative charged surface: 243.716	Volume: 315
Hydrophobic surface: 507.127	Hydrophilic surface: 74.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.