MMsINC Database Search


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MMsINC code: MMs02730894

Type: Neutral
Formula: C₁₇H₂₈NO₅S+

SMILES:

S(=O)(=O)(CC(C)C)c1ccc(cc1)C1(OCC[N+](C1)(CCO)C)O

InChI:

InChI=1/C17H28NO5S/c1-14(2)12-24(21,22)16-6-4-15(5-7-16)17(20)13-18(3,8-10-19)9-11-23-17/h4-7,14,19-20H,8-13H2,1-3H3/q+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.175 kcal/mol

Physical Properties
Molecular Weight: 358.479 g/mol	logS: -1.93975	SlogP: 1.042	Reactive groups: 0

Topological Properties
Globularity: 0.06761	Sterimol/B1: 2.53178	Sterimol/B2: 4.3019	Sterimol/B3: 4.79557
Sterimol/B4: 5.53284	Sterimol/L: 17.3071

Surface and Volume Properties
Accessible surface: 595.198	Positive charged surface: 442.76	Negative charged surface: 152.438	Volume: 333.75
Hydrophobic surface: 414.439	Hydrophilic surface: 180.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.