MMsINC Database Search


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MMsINC code: MMs02706284

Type: Ionized
Formula: C₁₇H₁₅N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H16N2O3S/c1-10-3-4-13(9-11(10)2)15(20)19-17(23)18-14-7-5-12(6-8-14)16(21)22/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8602 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -5.99605	SlogP: 1.79374	Reactive groups: 0

Topological Properties
Globularity: 0.0397962	Sterimol/B1: 2.43801	Sterimol/B2: 2.70961	Sterimol/B3: 3.87285
Sterimol/B4: 6.99933	Sterimol/L: 18.5921

Surface and Volume Properties
Accessible surface: 589.21	Positive charged surface: 279.705	Negative charged surface: 309.505	Volume: 305.5
Hydrophobic surface: 379.112	Hydrophilic surface: 210.098

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

search links for this molecule:

Parent related molecule:

MMs02706283
PUBCHEM-ZINC00570115