MMsINC Database Search


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MMsINC code: MMs01259111

Type: Ionized
Formula: C₁₅H₁₈NO₄S-

SMILES:

S(CCC(NC(=O)\C=C\c1ccc(OC)cc1)C(=O)[O-])C

InChI:

InChI=1/C15H19NO4S/c1-20-12-6-3-11(4-7-12)5-8-14(17)16-13(15(18)19)9-10-21-2/h3-8,13H,9-10H2,1-2H3,(H,16,17)(H,18,19)/p-1/b8-5+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5902 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.53715	SlogP: 0.6962	Reactive groups: 0

Topological Properties
Globularity: 0.0673807	Sterimol/B1: 2.36929	Sterimol/B2: 5.26521	Sterimol/B3: 5.46402
Sterimol/B4: 5.639	Sterimol/L: 17.2951

Surface and Volume Properties
Accessible surface: 584.873	Positive charged surface: 337.89	Negative charged surface: 246.983	Volume: 293.75
Hydrophobic surface: 416.277	Hydrophilic surface: 168.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01259110
ENAMINE-ZINC02626438