MMsINC Database Search


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

MMsINC code: MMs02723996

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1cccnc1)CC

InChI:

InChI=1/C19H22N2O3S/c1-3-12-7-8-14-15(10-12)25-18(16(14)19(23)24-4-2)21-17(22)13-6-5-9-20-11-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.52 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.88993	SlogP: 4.08694	Reactive groups: 0

Topological Properties
Globularity: 0.0455503	Sterimol/B1: 2.44255	Sterimol/B2: 3.25411	Sterimol/B3: 4.71712
Sterimol/B4: 9.3229	Sterimol/L: 17.8893

Surface and Volume Properties
Accessible surface: 630.003	Positive charged surface: 429.677	Negative charged surface: 200.325	Volume: 340.75
Hydrophobic surface: 506.941	Hydrophilic surface: 123.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.