MMsINC Database Search


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MMsINC code: MMs01236010

Type: Neutral
Formula: C₁₈H₁₂N₂O₄S

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1C#N)c1ccccc1C(O)=O

InChI:

InChI=1/C18H12N2O4S/c19-10-11-5-1-3-7-13(11)20-16(21)9-15(17(20)22)25-14-8-4-2-6-12(14)18(23)24/h1-8,15H,9H2,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.993 kcal/mol

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -5.03512	SlogP: 2.68068	Reactive groups: 0

Topological Properties
Globularity: 0.179272	Sterimol/B1: 3.49862	Sterimol/B2: 3.52463	Sterimol/B3: 5.47405
Sterimol/B4: 5.93807	Sterimol/L: 14.5823

Surface and Volume Properties
Accessible surface: 559.089	Positive charged surface: 285.5	Negative charged surface: 273.589	Volume: 305
Hydrophobic surface: 342.827	Hydrophilic surface: 216.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01236011
ENAMINE-ZINC00938431