MMsINC Database Search


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MMsINC code: MMs03959178

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S1\C(=C/c2ccccc2OCC)\C(=O)N(C(CC)C)C1=O

InChI:

InChI=1/C16H19NO3S/c1-4-11(3)17-15(18)14(21-16(17)19)10-12-8-6-7-9-13(12)20-5-2/h6-11H,4-5H2,1-3H3/b14-10+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5911 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -4.21845	SlogP: 3.9201	Reactive groups: 0

Topological Properties
Globularity: 0.0814666	Sterimol/B1: 3.35646	Sterimol/B2: 3.84365	Sterimol/B3: 4.66988
Sterimol/B4: 5.75652	Sterimol/L: 14.9383

Surface and Volume Properties
Accessible surface: 543.467	Positive charged surface: 326.92	Negative charged surface: 216.547	Volume: 292.375
Hydrophobic surface: 387.42	Hydrophilic surface: 156.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.