MMsINC Database Search


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

MMsINC code: MMs03848950

Type: Ionized
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H23N2O2S/c1-14(2)17-7-3-16(4-8-17)13-20-12-11-15-5-9-18(10-6-15)23(19,21)22/h3-10,14,20H,11-13H2,1-2H3,(H-,19,21,22)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7433 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.68572	SlogP: 2.35407	Reactive groups: 0

Topological Properties
Globularity: 0.0362662	Sterimol/B1: 2.74763	Sterimol/B2: 3.49732	Sterimol/B3: 4.15063
Sterimol/B4: 4.67299	Sterimol/L: 21.0698

Surface and Volume Properties
Accessible surface: 639.631	Positive charged surface: 378.098	Negative charged surface: 261.534	Volume: 333
Hydrophobic surface: 463.333	Hydrophilic surface: 176.298

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

MMs03848949
PUBCHEM-ZINC06730602