MMsINC Database Search


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

MMsINC code: MMs01277701

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(cc1)C)cccc2)CC

InChI:

InChI=1/C19H22N2O3S/c1-3-25(23,24)21-13-16-7-5-4-6-15(16)12-18(21)19(22)20-17-10-8-14(2)9-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1642 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.22391	SlogP: 2.97649	Reactive groups: 0

Topological Properties
Globularity: 0.0404872	Sterimol/B1: 2.18452	Sterimol/B2: 2.97799	Sterimol/B3: 3.6793
Sterimol/B4: 7.75956	Sterimol/L: 17.4071

Surface and Volume Properties
Accessible surface: 570.88	Positive charged surface: 337.32	Negative charged surface: 233.56	Volume: 333.75
Hydrophobic surface: 479.031	Hydrophilic surface: 91.849

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.