MMsINC Database Search


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

MMsINC code: MMs01371832

Type: Neutral
Formula: C₂₃H₂₅N₄O₃S+

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1ccc(cc1)C(=O)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C23H24N4O3S/c1-18-6-2-3-7-21(18)25-31(29,30)20-11-9-19(10-12-20)23(28)27-16-14-26(15-17-27)22-8-4-5-13-24-22/h2-13,25H,14-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5835 kcal/mol

Physical Properties
Molecular Weight: 437.544 g/mol	logS: -4.14665	SlogP: 2.57232	Reactive groups: 0

Topological Properties
Globularity: 0.119847	Sterimol/B1: 2.14803	Sterimol/B2: 3.68265	Sterimol/B3: 6.59274
Sterimol/B4: 7.62683	Sterimol/L: 16.9084

Surface and Volume Properties
Accessible surface: 659.572	Positive charged surface: 415.327	Negative charged surface: 244.245	Volume: 411.375
Hydrophobic surface: 497.461	Hydrophilic surface: 162.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01371833
ENAMINE-ZINC03323842