MMsINC Database Search


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MMsINC code: MMs00858979

Type: Ionized
Formula: C₁₄H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(NC1CCCCC1[NH+](C)C)c1ccccc1

InChI:

InChI=1/C14H22N2O2S/c1-16(2)14-11-7-6-10-13(14)15-19(17,18)12-8-4-3-5-9-12/h3-5,8-9,13-15H,6-7,10-11H2,1-2H3/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6153 kcal/mol

Physical Properties
Molecular Weight: 283.416 g/mol	logS: -2.05228	SlogP: 0.4206	Reactive groups: 0

Topological Properties
Globularity: 0.164893	Sterimol/B1: 2.70547	Sterimol/B2: 4.20543	Sterimol/B3: 4.21117
Sterimol/B4: 7.48858	Sterimol/L: 12.6543

Surface and Volume Properties
Accessible surface: 490.803	Positive charged surface: 348.464	Negative charged surface: 142.339	Volume: 280.375
Hydrophobic surface: 398.7	Hydrophilic surface: 92.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00858978
CHEMDIV-ZINC00858963