MMsINC Database Search


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MMsINC code: MMs00690235

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

S1\C(=C/c2c3cc(OCC)ccc3ccc2OCC)\C(=O)N(C)C1=O

InChI:

InChI=1/C19H19NO4S/c1-4-23-13-8-6-12-7-9-16(24-5-2)15(14(12)10-13)11-17-18(21)20(3)19(22)25-17/h6-11H,4-5H2,1-3H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8109 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -5.61773	SlogP: 4.3033	Reactive groups: 0

Topological Properties
Globularity: 0.0381321	Sterimol/B1: 2.96021	Sterimol/B2: 4.03846	Sterimol/B3: 4.29985
Sterimol/B4: 7.60383	Sterimol/L: 15.8915

Surface and Volume Properties
Accessible surface: 602.928	Positive charged surface: 377.894	Negative charged surface: 214.217	Volume: 332
Hydrophobic surface: 445.3	Hydrophilic surface: 157.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.