MMsINC Database Search


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MMsINC code: MMs02312317

Type: Neutral
Formula: C₁₉H₃₁N₂O₃S+

SMILES:

S1(=O)(=O)N(CCC[N+](CCCC)(CCCC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H31N2O3S/c1-4-6-14-21(3,15-7-5-2)16-10-13-20-19(22)17-11-8-9-12-18(17)25(20,23)24/h8-9,11-12H,4-7,10,13-16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1461 kcal/mol

Physical Properties
Molecular Weight: 367.534 g/mol	logS: -3.88415	SlogP: 3.268	Reactive groups: 0

Topological Properties
Globularity: 0.0637187	Sterimol/B1: 2.36879	Sterimol/B2: 3.17418	Sterimol/B3: 3.7058
Sterimol/B4: 8.47975	Sterimol/L: 18.9095

Surface and Volume Properties
Accessible surface: 648.761	Positive charged surface: 427.136	Negative charged surface: 221.625	Volume: 366
Hydrophobic surface: 481.003	Hydrophilic surface: 167.758

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

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Ions/Tautomers related molecules: no related molecules available.