MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01978832

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(Cc1ccccc1)C1=NCCN1C(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C19H20N2O2S/c1-15(23-17-10-6-3-7-11-17)18(22)21-13-12-20-19(21)24-14-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6564 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.27571	SlogP: 3.8519	Reactive groups: 0

Topological Properties
Globularity: 0.0542461	Sterimol/B1: 2.41218	Sterimol/B2: 4.62621	Sterimol/B3: 5.28151
Sterimol/B4: 6.48034	Sterimol/L: 18.4296

Surface and Volume Properties
Accessible surface: 618.5	Positive charged surface: 375.157	Negative charged surface: 243.343	Volume: 331.375
Hydrophobic surface: 524.013	Hydrophilic surface: 94.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.