MMsINC Database Search


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MMsINC code: MMs00606302

Type: Neutral
Formula: C₁₃H₁₂N₂S

SMILES:

S=C(Nc1ccc(cc1)C)c1ccncc1

InChI:

InChI=1/C13H12N2S/c1-10-2-4-12(5-3-10)15-13(16)11-6-8-14-9-7-11/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1033 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -3.80561	SlogP: 3.17762	Reactive groups: 0

Topological Properties
Globularity: 0.0574339	Sterimol/B1: 2.84302	Sterimol/B2: 2.97646	Sterimol/B3: 3.72171
Sterimol/B4: 4.09782	Sterimol/L: 14.4461

Surface and Volume Properties
Accessible surface: 449.628	Positive charged surface: 270.984	Negative charged surface: 178.643	Volume: 226.125
Hydrophobic surface: 370.614	Hydrophilic surface: 79.014

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.