MMsINC Database Search


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MMsINC code: MMs02600984

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N(CCCC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8925 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -4.40646	SlogP: 3.9217	Reactive groups: 0

Topological Properties
Globularity: 0.0264326	Sterimol/B1: 2.26512	Sterimol/B2: 4.45324	Sterimol/B3: 4.47662
Sterimol/B4: 4.73517	Sterimol/L: 19.464

Surface and Volume Properties
Accessible surface: 572.635	Positive charged surface: 352.203	Negative charged surface: 220.432	Volume: 292
Hydrophobic surface: 413.769	Hydrophilic surface: 158.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.