MMsINC Database Search


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MMsINC code: MMs00334310

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

s1cccc1COc1ccc(cc1OC)CNCc1cccnc1

InChI:

InChI=1/C19H20N2O2S/c1-22-19-10-15(11-21-13-16-4-2-8-20-12-16)6-7-18(19)23-14-17-5-3-9-24-17/h2-10,12,21H,11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7996 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -3.31047	SlogP: 4.8197	Reactive groups: 0

Topological Properties
Globularity: 0.0763726	Sterimol/B1: 2.20511	Sterimol/B2: 3.34051	Sterimol/B3: 4.99454
Sterimol/B4: 8.14339	Sterimol/L: 19.0666

Surface and Volume Properties
Accessible surface: 651.882	Positive charged surface: 429.954	Negative charged surface: 221.928	Volume: 333.25
Hydrophobic surface: 592.799	Hydrophilic surface: 59.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00334311
ASINEX-ZINC04413546