MMsINC Database Search


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MMsINC code: MMs00606298

Type: Neutral
Formula: C₁₄H₁₄N₂S

SMILES:

S=C(Nc1cc(ccc1C)C)c1ncccc1

InChI:

InChI=1/C14H14N2S/c1-10-6-7-11(2)13(9-10)16-14(17)12-5-3-4-8-15-12/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2396 kcal/mol

Physical Properties
Molecular Weight: 242.346 g/mol	logS: -4.119	SlogP: 3.48604	Reactive groups: 0

Topological Properties
Globularity: 0.0433627	Sterimol/B1: 2.06576	Sterimol/B2: 2.54671	Sterimol/B3: 4.07035
Sterimol/B4: 7.24714	Sterimol/L: 14.1947

Surface and Volume Properties
Accessible surface: 468.821	Positive charged surface: 273.315	Negative charged surface: 195.506	Volume: 243.75
Hydrophobic surface: 398.032	Hydrophilic surface: 70.789

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.