MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03262693

Type: Neutral
Formula: C₁₅H₁₁NOS

SMILES:

s1c(ccc1\C=C\C(=O)c1ccc(cc1)C#N)C

InChI:

InChI=1/C15H11NOS/c1-11-2-7-14(18-11)8-9-15(17)13-5-3-12(10-16)4-6-13/h2-9H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3851 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -4.4345	SlogP: 3.8243	Reactive groups: 1

Topological Properties
Globularity: 0.00332368	Sterimol/B1: 2.19187	Sterimol/B2: 2.38378	Sterimol/B3: 2.51202
Sterimol/B4: 6.20692	Sterimol/L: 16.6692

Surface and Volume Properties
Accessible surface: 491.3	Positive charged surface: 223.828	Negative charged surface: 267.472	Volume: 245.5
Hydrophobic surface: 378.558	Hydrophilic surface: 112.742

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.