MMsINC Database Search


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MMsINC code: MMs01641798

Type: Neutral
Formula: C₁₅H₁₂N₂OS

SMILES:

s1c(ccc1\C=C\C=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C15H12N2OS/c1-10-6-7-11(19-10)8-9-14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1575 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -4.58523	SlogP: 3.54332	Reactive groups: 0

Topological Properties
Globularity: 0.00283105	Sterimol/B1: 2.19233	Sterimol/B2: 2.51204	Sterimol/B3: 4.20752
Sterimol/B4: 4.77411	Sterimol/L: 16.8122

Surface and Volume Properties
Accessible surface: 498.181	Positive charged surface: 255.338	Negative charged surface: 242.843	Volume: 249.75
Hydrophobic surface: 414.02	Hydrophilic surface: 84.161

Pharmacophoric Properties
Hydrogen bond donors: 1	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.