MMsINC Database Search


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MMsINC code: MMs00051537

Type: Ionized
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)([O-])C\C(=C\c1ccc(OC)cc1)\c1cc[n+](cc1)CCO

InChI:

InChI=1/C17H19NO5S/c1-23-17-4-2-14(3-5-17)12-16(13-24(20,21)22)15-6-8-18(9-7-15)10-11-19/h2-9,12,19H,10-11,13H2,1H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1479 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -2.19314	SlogP: 1.3272	Reactive groups: 0

Topological Properties
Globularity: 0.140242	Sterimol/B1: 2.69209	Sterimol/B2: 3.8213	Sterimol/B3: 3.93165
Sterimol/B4: 10.0021	Sterimol/L: 14.5466

Surface and Volume Properties
Accessible surface: 585.925	Positive charged surface: 402.405	Negative charged surface: 183.52	Volume: 319.375
Hydrophobic surface: 395.167	Hydrophilic surface: 190.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs00051536
APOLLO-ZINC02379710