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ENAMINE-ZINC06881574

MMsINC code: MMs01709955

Type: Ionized
Formula: C₂₂H₂₅N₂O₂S+

SMILES:

s1cccc1C([NH+]1CCCC1)CNC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C22H24N2O2S/c1-26-20-14-17-8-3-2-7-16(17)13-18(20)22(25)23-15-19(21-9-6-12-27-21)24-10-4-5-11-24/h2-3,6-9,12-14,19H,4-5,10-11,15H2,1H3,(H,23,25)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5158 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -5.45972	SlogP: 3.1552	Reactive groups: 0

Topological Properties
Globularity: 0.0878939	Sterimol/B1: 2.27796	Sterimol/B2: 3.28794	Sterimol/B3: 5.81274
Sterimol/B4: 7.99166	Sterimol/L: 17.4769

Surface and Volume Properties
Accessible surface: 645.344	Positive charged surface: 428.326	Negative charged surface: 205.953	Volume: 379.5
Hydrophobic surface: 597.717	Hydrophilic surface: 47.627

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

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:

MMs01709954
ENAMINE-ZINC06881574