MMsINC Database Search


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

MMsINC code: MMs03212315

Type: Ionized
Formula: C₁₇H₂₁N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1cc(N(C)C)ccc1Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H22N2O3S/c1-18(2)15-8-5-13(6-9-15)11-14-7-10-16(19(3)4)12-17(14)23(20,21)22/h5-10,12H,11H2,1-4H3,(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9683 kcal/mol

Physical Properties
Molecular Weight: 333.432 g/mol	logS: -3.16422	SlogP: 2.31347	Reactive groups: 0

Topological Properties
Globularity: 0.100969	Sterimol/B1: 3.41282	Sterimol/B2: 3.82687	Sterimol/B3: 4.46802
Sterimol/B4: 7.12695	Sterimol/L: 16.3148

Surface and Volume Properties
Accessible surface: 577.967	Positive charged surface: 400.747	Negative charged surface: 177.22	Volume: 319.625
Hydrophobic surface: 480.31	Hydrophilic surface: 97.657

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

Parent related molecule:

MMs03212314
PUBCHEM-ZINC05140574