MMsINC Database Search


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MMsINC code: MMs03696892

Type: Ionized
Formula: C₁₈H₃₀NO₃S+

SMILES:

s1cccc1C(C(OCC[NH+](CC)CC)=O)C1(O)CCCCC1

InChI:

InChI=1/C18H29NO3S/c1-3-19(4-2)12-13-22-17(20)16(15-9-8-14-23-15)18(21)10-6-5-7-11-18/h8-9,14,16,21H,3-7,10-13H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7899 kcal/mol

Physical Properties
Molecular Weight: 340.508 g/mol	logS: -3.30583	SlogP: 1.9948	Reactive groups: 0

Topological Properties
Globularity: 0.127567	Sterimol/B1: 1.99933	Sterimol/B2: 2.41201	Sterimol/B3: 6.22118
Sterimol/B4: 7.86685	Sterimol/L: 14.787

Surface and Volume Properties
Accessible surface: 575.759	Positive charged surface: 435.049	Negative charged surface: 140.71	Volume: 351.625
Hydrophobic surface: 485.892	Hydrophilic surface: 89.867

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:

MMs03696891
PUBCHEM-ZINC06382241