MMsINC Database Search


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MMsINC code: MMs03278774

Type: Neutral
Formula: C₁₅H₂₃N₂O₃S+

SMILES:

S1(=O)(=O)N(CC[N+](CC)(CC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C15H23N2O3S/c1-4-17(5-2,6-3)12-11-16-15(18)13-9-7-8-10-14(13)21(16,19)20/h7-10H,4-6,11-12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2768 kcal/mol

Physical Properties
Molecular Weight: 311.426 g/mol	logS: -2.57561	SlogP: 1.7076	Reactive groups: 0

Topological Properties
Globularity: 0.0703202	Sterimol/B1: 2.3449	Sterimol/B2: 3.35285	Sterimol/B3: 3.47748
Sterimol/B4: 7.28347	Sterimol/L: 15.2931

Surface and Volume Properties
Accessible surface: 511.535	Positive charged surface: 301.964	Negative charged surface: 209.571	Volume: 291
Hydrophobic surface: 343.706	Hydrophilic surface: 167.829

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.