MMsINC Database Search


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MMsINC code: MMs02959889

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

s1cccc1C(NC(=O)CCCC)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C19H20N2O2S/c1-2-3-8-16(22)21-18(15-7-5-12-24-15)14-10-9-13-6-4-11-20-17(13)19(14)23/h4-7,9-12,18,23H,2-3,8H2,1H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6047 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.57174	SlogP: 4.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0887588	Sterimol/B1: 2.97905	Sterimol/B2: 3.5485	Sterimol/B3: 4.65977
Sterimol/B4: 7.88066	Sterimol/L: 17.8654

Surface and Volume Properties
Accessible surface: 607.209	Positive charged surface: 377.087	Negative charged surface: 224.867	Volume: 329.375
Hydrophobic surface: 501.632	Hydrophilic surface: 105.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.