MMsINC Database Search


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MMsINC code: MMs01462948

Type: Neutral
Formula: C₁₄H₉NO₃S

SMILES:

s1cccc1C(=O)COC(=O)c1ccc(cc1)C#N

InChI:

InChI=1/C14H9NO3S/c15-8-10-3-5-11(6-4-10)14(17)18-9-12(16)13-2-1-7-19-13/h1-7H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3487 kcal/mol

Physical Properties
Molecular Weight: 271.296 g/mol	logS: -4.02346	SlogP: 2.65948	Reactive groups: 0

Topological Properties
Globularity: 0.00310779	Sterimol/B1: 2.37433	Sterimol/B2: 2.37577	Sterimol/B3: 3.30144
Sterimol/B4: 4.52702	Sterimol/L: 17.8138

Surface and Volume Properties
Accessible surface: 498.051	Positive charged surface: 223.909	Negative charged surface: 274.143	Volume: 242.375
Hydrophobic surface: 342.181	Hydrophilic surface: 155.87

Pharmacophoric Properties
Hydrogen bond donors: 0	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.