MMsINC Database Search


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MMsINC code: MMs01027113

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NCCC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2OS/c1-3-12-20-19(22)17-18(15-6-4-5-7-16(15)21-17)23-14-10-8-13(2)9-11-14/h4-11,21H,3,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1212 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -5.82199	SlogP: 4.76732	Reactive groups: 0

Topological Properties
Globularity: 0.117148	Sterimol/B1: 3.63464	Sterimol/B2: 4.60625	Sterimol/B3: 4.7093
Sterimol/B4: 8.6312	Sterimol/L: 14.7169

Surface and Volume Properties
Accessible surface: 596.257	Positive charged surface: 360.571	Negative charged surface: 232.993	Volume: 324.125
Hydrophobic surface: 519.581	Hydrophilic surface: 76.676

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