MMsINC Database Search


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MMsINC code: MMs01333629

Type: Neutral
Formula: C₁₆H₁₀NO₃S-

SMILES:

S(CC(=O)c1ccc(cc1)C#N)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H11NO3S/c17-9-11-5-7-12(8-6-11)14(18)10-21-15-4-2-1-3-13(15)16(19)20/h1-8H,10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3243 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -5.08631	SlogP: 1.89678	Reactive groups: 0

Topological Properties
Globularity: 0.0599843	Sterimol/B1: 2.21705	Sterimol/B2: 3.61594	Sterimol/B3: 5.07269
Sterimol/B4: 5.33716	Sterimol/L: 16.3726

Surface and Volume Properties
Accessible surface: 511.381	Positive charged surface: 223.415	Negative charged surface: 287.966	Volume: 270.875
Hydrophobic surface: 298.699	Hydrophilic surface: 212.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01333630
ENAMINE-ZINC03256214