MMsINC Database Search


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

MMsINC code: MMs00908609

Type: Neutral
Formula: C₂₂H₃₅N₃O₃S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)N1CCN(CC1)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C22H35N3O3S/c1-16-13-17(2)21(18(3)14-16)29(27,28)23-15-19-5-7-20(8-6-19)22(26)25-11-9-24(4)10-12-25/h13-14,19-20,23H,5-12,15H2,1-4H3/t19-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9081 kcal/mol

Physical Properties
Molecular Weight: 421.606 g/mol	logS: -2.91976	SlogP: 2.47056	Reactive groups: 0

Topological Properties
Globularity: 0.0884682	Sterimol/B1: 2.16754	Sterimol/B2: 2.65424	Sterimol/B3: 7.16005
Sterimol/B4: 7.54345	Sterimol/L: 18.2625

Surface and Volume Properties
Accessible surface: 700.792	Positive charged surface: 510.836	Negative charged surface: 189.956	Volume: 416
Hydrophobic surface: 612.445	Hydrophilic surface: 88.347

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00908610
CHEMDIV-ZINC03053615