MMsINC Database Search


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MMsINC code: MMs01718953

Type: Neutral
Formula: C₁₄H₁₁NO₂S

SMILES:

s1ccc(C)c1C(OCc1ccccc1C#N)=O

InChI:

InChI=1/C14H11NO2S/c1-10-6-7-18-13(10)14(16)17-9-12-5-3-2-4-11(12)8-15/h2-7H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1213 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -3.85258	SlogP: 3.5516	Reactive groups: 0

Topological Properties
Globularity: 0.00818627	Sterimol/B1: 2.37582	Sterimol/B2: 2.51229	Sterimol/B3: 3.86567
Sterimol/B4: 6.11966	Sterimol/L: 14.4195

Surface and Volume Properties
Accessible surface: 485.245	Positive charged surface: 231.124	Negative charged surface: 254.12	Volume: 242.125
Hydrophobic surface: 383.168	Hydrophilic surface: 102.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.