MMsINC Database Search


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MMsINC code: MMs03388660

Type: Ionized
Formula: C₂₅H₂₉N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C25H28N2O2S/c1-20-13-14-24(21(2)19-20)30(28,29)27-17-15-26(16-18-27)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,25H,15-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7561 kcal/mol

Physical Properties
Molecular Weight: 421.585 g/mol	logS: -5.49097	SlogP: 3.07774	Reactive groups: 0

Topological Properties
Globularity: 0.121986	Sterimol/B1: 3.36788	Sterimol/B2: 5.2351	Sterimol/B3: 5.4585
Sterimol/B4: 6.81121	Sterimol/L: 17.7944

Surface and Volume Properties
Accessible surface: 697.625	Positive charged surface: 421.161	Negative charged surface: 276.464	Volume: 426.375
Hydrophobic surface: 636.546	Hydrophilic surface: 61.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03388659
PUBCHEM-ZINC05793592