MMsINC Database Search


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MMsINC code: MMs02012764

Type: Neutral
Formula: C₁₅H₁₇NO₄S

SMILES:

S1CCC(NC(=O)c2ccc(OCC)cc2)=C1C(OC)=O

InChI:

InChI=1/C15H17NO4S/c1-3-20-11-6-4-10(5-7-11)14(17)16-12-8-9-21-13(12)15(18)19-2/h4-7H,3,8-9H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1571 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -3.97633	SlogP: 2.3366	Reactive groups: 0

Topological Properties
Globularity: 0.0136889	Sterimol/B1: 2.63636	Sterimol/B2: 2.79025	Sterimol/B3: 5.08274
Sterimol/B4: 5.79242	Sterimol/L: 16.3275

Surface and Volume Properties
Accessible surface: 561.487	Positive charged surface: 377.93	Negative charged surface: 183.557	Volume: 282.5
Hydrophobic surface: 425.235	Hydrophilic surface: 136.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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.