MMsINC Database Search


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MMsINC code: MMs00983475

Type: Ionized
Formula: C₂₃H₂₅N₂O₂S+

SMILES:

s1c-2c(cc1C(=O)N(Cc1ccccc1)CC[NH+](C)C)COc1c-2cccc1

InChI:

InChI=1/C23H24N2O2S/c1-24(2)12-13-25(15-17-8-4-3-5-9-17)23(26)21-14-18-16-27-20-11-7-6-10-19(20)22(18)28-21/h3-11,14H,12-13,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5602 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -5.44105	SlogP: 3.6272	Reactive groups: 0

Topological Properties
Globularity: 0.100601	Sterimol/B1: 2.14956	Sterimol/B2: 3.0996	Sterimol/B3: 5.94928
Sterimol/B4: 8.33623	Sterimol/L: 17.8035

Surface and Volume Properties
Accessible surface: 671.152	Positive charged surface: 445.404	Negative charged surface: 225.748	Volume: 390.5
Hydrophobic surface: 563.565	Hydrophilic surface: 107.587

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

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Parent related molecule:

MMs00983474
CHEMDIV-ZINC05051090