MMsINC Database Search


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MMsINC code: MMs02661327

Type: Ionized
Formula: C₁₄H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(NCCC1[NH+](CCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H22N2O2S/c1-12-5-7-14(8-6-12)19(17,18)15-10-9-13-4-3-11-16(13)2/h5-8,13,15H,3-4,9-11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.84224 kcal/mol

Physical Properties
Molecular Weight: 283.416 g/mol	logS: -2.32443	SlogP: 0.34052	Reactive groups: 0

Topological Properties
Globularity: 0.0907837	Sterimol/B1: 2.64989	Sterimol/B2: 2.95778	Sterimol/B3: 5.08289
Sterimol/B4: 5.6632	Sterimol/L: 14.979

Surface and Volume Properties
Accessible surface: 508.241	Positive charged surface: 361.819	Negative charged surface: 146.422	Volume: 280.5
Hydrophobic surface: 418.777	Hydrophilic surface: 89.464

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

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:

MMs02661326
PUBCHEM-ZINC00352676