MMsINC Database Search


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MMsINC code: MMs01335579

Type: Neutral
Formula: C₁₄H₁₁NO₂S

SMILES:

s1ccc(C)c1C(OCc1ccc(cc1)C#N)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1256 kcal/mol

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

Topological Properties
Globularity: 0.0644085	Sterimol/B1: 2.28709	Sterimol/B2: 3.62888	Sterimol/B3: 3.63096
Sterimol/B4: 6.14642	Sterimol/L: 16.2333

Surface and Volume Properties
Accessible surface: 496.107	Positive charged surface: 243.483	Negative charged surface: 252.624	Volume: 242.5
Hydrophobic surface: 383.067	Hydrophilic surface: 113.04

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.