MMsINC Database Search


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MMsINC code: MMs00654979

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

s1c2CCCCc2cc1C(=O)Nc1ncccc1

InChI:

InChI=1/C14H14N2OS/c17-14(16-13-7-3-4-8-15-13)12-9-10-5-1-2-6-11(10)18-12/h3-4,7-9H,1-2,5-6H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.049 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -3.30347	SlogP: 3.27414	Reactive groups: 0

Topological Properties
Globularity: 0.014134	Sterimol/B1: 2.92942	Sterimol/B2: 2.95773	Sterimol/B3: 2.95796
Sterimol/B4: 4.84238	Sterimol/L: 16.0257

Surface and Volume Properties
Accessible surface: 481.213	Positive charged surface: 314.062	Negative charged surface: 167.151	Volume: 243.125
Hydrophobic surface: 425.302	Hydrophilic surface: 55.911

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.