MMsINC Database Search


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MMsINC code: MMs02127765

Type: Neutral
Formula: C₁₅H₁₅NOS

SMILES:

s1cccc1\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C15H15NOS/c17-15(9-8-14-7-4-12-18-14)16-11-10-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,16,17)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0423 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -3.67287	SlogP: 3.12017	Reactive groups: 0

Topological Properties
Globularity: 0.0378626	Sterimol/B1: 3.03609	Sterimol/B2: 3.61687	Sterimol/B3: 3.62293
Sterimol/B4: 4.16867	Sterimol/L: 18.3454

Surface and Volume Properties
Accessible surface: 520.95	Positive charged surface: 267.06	Negative charged surface: 253.89	Volume: 254.5
Hydrophobic surface: 468.388	Hydrophilic surface: 52.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.