MMsINC Database Search


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MMsINC code: MMs02211674

Type: Ionized
Formula: C₁₅H₂₅N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1cc(OCC)ccc1OCC

InChI:

InChI=1/C15H24N2O4S/c1-4-20-13-6-7-14(21-5-2)15(12-13)22(18,19)17-10-8-16(3)9-11-17/h6-7,12H,4-5,8-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2881 kcal/mol

Physical Properties
Molecular Weight: 329.441 g/mol	logS: -2.07596	SlogP: 0.003	Reactive groups: 0

Topological Properties
Globularity: 0.11268	Sterimol/B1: 2.63086	Sterimol/B2: 3.37172	Sterimol/B3: 4.96501
Sterimol/B4: 9.6515	Sterimol/L: 15.1502

Surface and Volume Properties
Accessible surface: 580.072	Positive charged surface: 443.521	Negative charged surface: 136.552	Volume: 319
Hydrophobic surface: 428.674	Hydrophilic surface: 151.398

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02211673
NANOSIN-ZINC04749160