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ENAMINE-ZINC03381035

MMsINC code: MMs01406915

Type: Ionized
Formula: C₂₂H₂₇N₂O₂S+

SMILES:

s1c2c(nc1C1CC[NH+](CC1)CC(O)COc1cc(ccc1)C)cccc2

InChI:

InChI=1/C22H26N2O2S/c1-16-5-4-6-19(13-16)26-15-18(25)14-24-11-9-17(10-12-24)22-23-20-7-2-3-8-21(20)27-22/h2-8,13,17-18,25H,9-12,14-15H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1732 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.536 g/mol	logS: -4.35338	SlogP: 2.80692	Reactive groups: 0

Topological Properties
Globularity: 0.0260875	Sterimol/B1: 2.0889	Sterimol/B2: 3.31218	Sterimol/B3: 3.51706
Sterimol/B4: 6.97957	Sterimol/L: 22.6256

Surface and Volume Properties
Accessible surface: 696.077	Positive charged surface: 464.951	Negative charged surface: 231.125	Volume: 384.125
Hydrophobic surface: 622.038	Hydrophilic surface: 74.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01406914
ENAMINE-ZINC03381035