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PUBCHEM-ZINC05591580

MMsINC code: MMs03316123

Type: Ionized
Formula: C₂₁H₂₉N₂OS+

SMILES:

S(C(C(=O)NCCC[NH+](CC)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H28N2OS/c1-3-23(4-2)17-11-16-22-21(24)20(18-12-7-5-8-13-18)25-19-14-9-6-10-15-19/h5-10,12-15,20H,3-4,11,16-17H2,1-2H3,(H,22,24)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2651 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.542 g/mol	logS: -5.07644	SlogP: 3.0465	Reactive groups: 0

Topological Properties
Globularity: 0.127192	Sterimol/B1: 3.13932	Sterimol/B2: 4.80385	Sterimol/B3: 4.90925
Sterimol/B4: 9.6036	Sterimol/L: 14.4728

Surface and Volume Properties
Accessible surface: 680.549	Positive charged surface: 445.489	Negative charged surface: 235.061	Volume: 382.25
Hydrophobic surface: 565.588	Hydrophilic surface: 114.961

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

MMs03316122
PUBCHEM-ZINC05591580