MMsINC Database Search


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MMsINC code: MMs00077251

Type: Ionized
Formula: C₁₄H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCCc1ccccc1)C

InChI:

InChI=1/C14H22N2O2S/c1-19(17,18)16-12-10-15(11-13-16)9-5-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6513 kcal/mol

Physical Properties
Molecular Weight: 283.416 g/mol	logS: -1.52806	SlogP: -0.22073	Reactive groups: 0

Topological Properties
Globularity: 0.078147	Sterimol/B1: 2.49797	Sterimol/B2: 2.91331	Sterimol/B3: 4.95131
Sterimol/B4: 5.03767	Sterimol/L: 16.7521

Surface and Volume Properties
Accessible surface: 527.85	Positive charged surface: 351.517	Negative charged surface: 176.333	Volume: 282.5
Hydrophobic surface: 435.87	Hydrophilic surface: 91.98

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

search links for this molecule:

Parent related molecule:

MMs00077250
ASINEX-ZINC00115733