MMsINC Database Search


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MMsINC code: MMs01028623

Type: Ionized
Formula: C₁₆H₂₂N₃O₂S+

SMILES:

S1N(CCCC(=O)N2CC[NH+](CC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H21N3O2S/c1-17-9-11-18(12-10-17)15(20)7-4-8-19-16(21)13-5-2-3-6-14(13)22-19/h2-3,5-6H,4,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8748 kcal/mol

Physical Properties
Molecular Weight: 320.437 g/mol	logS: -2.87979	SlogP: 0.2866	Reactive groups: 0

Topological Properties
Globularity: 0.0456057	Sterimol/B1: 2.96836	Sterimol/B2: 2.98979	Sterimol/B3: 4.11364
Sterimol/B4: 4.61703	Sterimol/L: 19.3727

Surface and Volume Properties
Accessible surface: 582.85	Positive charged surface: 418.328	Negative charged surface: 164.522	Volume: 309.5
Hydrophobic surface: 465.94	Hydrophilic surface: 116.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01028622
CHEMDIV-ZINC06800128