MMsINC Database Search


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MMsINC code: MMs01382366

Type: Neutral
Formula: C₁₄H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(NCC[NH+](CC)CC)c1ccc(OCC)cc1

InChI:

InChI=1/C14H24N2O3S/c1-4-16(5-2)12-11-15-20(17,18)14-9-7-13(8-10-14)19-6-3/h7-10,15H,4-6,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7166 kcal/mol

Physical Properties
Molecular Weight: 301.431 g/mol	logS: -2.12837	SlogP: 0.2883	Reactive groups: 0

Topological Properties
Globularity: 0.0651468	Sterimol/B1: 2.27398	Sterimol/B2: 3.83922	Sterimol/B3: 3.9705
Sterimol/B4: 8.2382	Sterimol/L: 17.5669

Surface and Volume Properties
Accessible surface: 582.167	Positive charged surface: 402.004	Negative charged surface: 180.163	Volume: 298.375
Hydrophobic surface: 419.438	Hydrophilic surface: 162.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01382367
ENAMINE-ZINC03339720