MMsINC Database Search


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MMsINC code: MMs02323061

Type: Neutral
Formula: C₁₈H₃₀NO₃S+

SMILES:

s1cccc1C(O)(C(OCC[N+](CC)(CC)C)=O)C1CCCC1

InChI:

InChI=1/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.972 kcal/mol

Physical Properties
Molecular Weight: 340.508 g/mol	logS: -3.45182	SlogP: 3.467	Reactive groups: 0

Topological Properties
Globularity: 0.104878	Sterimol/B1: 2.47398	Sterimol/B2: 4.27135	Sterimol/B3: 5.14935
Sterimol/B4: 7.43343	Sterimol/L: 14.5706

Surface and Volume Properties
Accessible surface: 577.911	Positive charged surface: 399.268	Negative charged surface: 178.643	Volume: 343.125
Hydrophobic surface: 481.343	Hydrophilic surface: 96.568

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

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Ions/Tautomers related molecules: no related molecules available.