MMsINC Database Search


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

MMsINC code: MMs01707723

Type: Neutral
Formula: C₂₀H₂₃NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2ccc(cc2)-c2ccc(cc2)C)C)CC1

InChI:

InChI=1/C20H23NO4S/c1-15-3-5-16(6-4-15)17-7-9-19(10-8-17)25-13-20(22)21(2)18-11-12-26(23,24)14-18/h3-10,18H,11-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3943 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -4.86392	SlogP: 2.68632	Reactive groups: 0

Topological Properties
Globularity: 0.0188144	Sterimol/B1: 3.21024	Sterimol/B2: 3.53034	Sterimol/B3: 3.63601
Sterimol/B4: 5.37967	Sterimol/L: 21.5111

Surface and Volume Properties
Accessible surface: 649.48	Positive charged surface: 352.228	Negative charged surface: 286.632	Volume: 349.125
Hydrophobic surface: 532.884	Hydrophilic surface: 116.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.