MMsINC Database Search


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

MMsINC code: MMs02940602

Type: Ionized
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N(CC(=O)N1CC[NH+](CC1)CC)c1ccccc1CC)c1ccc(cc1)C

InChI:

InChI=1/C23H31N3O3S/c1-4-20-8-6-7-9-22(20)26(30(28,29)21-12-10-19(3)11-13-21)18-23(27)25-16-14-24(5-2)15-17-25/h6-13H,4-5,14-18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2983 kcal/mol

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -4.68804	SlogP: 1.49969	Reactive groups: 0

Topological Properties
Globularity: 0.146082	Sterimol/B1: 2.1823	Sterimol/B2: 3.53858	Sterimol/B3: 5.43485
Sterimol/B4: 8.59567	Sterimol/L: 16.7656

Surface and Volume Properties
Accessible surface: 659.185	Positive charged surface: 444.653	Negative charged surface: 214.532	Volume: 430.75
Hydrophobic surface: 530.866	Hydrophilic surface: 128.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02940601
PUBCHEM-ZINC02855093