MMsINC Database Search


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MMsINC code: MMs01082492

Type: Ionized
Formula: C₂₀H₃₁N₂O₂S+

SMILES:

S(CCNC(=O)c1ccc(cc1)C[NH+]1CCOCC1)C1CCCCC1

InChI:

InChI=1/C20H30N2O2S/c23-20(21-10-15-25-19-4-2-1-3-5-19)18-8-6-17(7-9-18)16-22-11-13-24-14-12-22/h6-9,19H,1-5,10-16H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6341 kcal/mol

Physical Properties
Molecular Weight: 363.546 g/mol	logS: -4.13257	SlogP: 2.1638	Reactive groups: 0

Topological Properties
Globularity: 0.0363796	Sterimol/B1: 2.50025	Sterimol/B2: 3.64764	Sterimol/B3: 4.48085
Sterimol/B4: 5.18711	Sterimol/L: 21.8534

Surface and Volume Properties
Accessible surface: 683.248	Positive charged surface: 529.233	Negative charged surface: 154.015	Volume: 374.875
Hydrophobic surface: 572.963	Hydrophilic surface: 110.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01082491
CHEMSTAR-ZINC02818348