MMsINC Database Search


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MMsINC code: MMs00056426

Type: Ionized
Formula: C₁₇H₂₃N₂O₃S+

SMILES:

S1CC(N(C(=O)C)C12CC[NH+](CC2)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H22N2O3S/c1-13(20)19-15(16(21)22)12-23-17(19)7-9-18(10-8-17)11-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,21,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8858 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -3.05078	SlogP: 0.8765	Reactive groups: 0

Topological Properties
Globularity: 0.162699	Sterimol/B1: 2.39546	Sterimol/B2: 3.88564	Sterimol/B3: 5.00966
Sterimol/B4: 6.93674	Sterimol/L: 14.9896

Surface and Volume Properties
Accessible surface: 554.096	Positive charged surface: 354.898	Negative charged surface: 199.198	Volume: 319.75
Hydrophobic surface: 411.745	Hydrophilic surface: 142.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00056425
APOLLO-ZINC03884039