MMsINC Database Search


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MMsINC code: MMs02609742

Type: Ionized
Formula: C₁₅H₂₄NO₃S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)CC[NH+]1CCCCC1

InChI:

InChI=1/C15H23NO3S/c1-20(18,19)14-7-5-13(6-8-14)15(17)9-12-16-10-3-2-4-11-16/h5-8,15,17H,2-4,9-12H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.635 kcal/mol

Physical Properties
Molecular Weight: 298.427 g/mol	logS: -2.12601	SlogP: 0.6779	Reactive groups: 0

Topological Properties
Globularity: 0.064165	Sterimol/B1: 3.8235	Sterimol/B2: 3.96886	Sterimol/B3: 4.20374
Sterimol/B4: 4.20428	Sterimol/L: 17.409

Surface and Volume Properties
Accessible surface: 554.68	Positive charged surface: 378.222	Negative charged surface: 176.458	Volume: 295.125
Hydrophobic surface: 428.968	Hydrophilic surface: 125.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02609741
PEAKDALE-ZINC01496018