MMsINC Database Search


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MMsINC code: MMs02632589

Type: Neutral
Formula: C₁₄H₁₄N₂S

SMILES:

S=C(NCCc1ncccc1)c1ccccc1

InChI:

InChI=1/C14H14N2S/c17-14(12-6-2-1-3-7-12)16-11-9-13-8-4-5-10-15-13/h1-8,10H,9,11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1037 kcal/mol

Physical Properties
Molecular Weight: 242.346 g/mol	logS: -3.49012	SlogP: 2.58937	Reactive groups: 0

Topological Properties
Globularity: 0.0197864	Sterimol/B1: 2.94228	Sterimol/B2: 3.50741	Sterimol/B3: 3.90277
Sterimol/B4: 4.8185	Sterimol/L: 16.4054

Surface and Volume Properties
Accessible surface: 492.487	Positive charged surface: 280.225	Negative charged surface: 212.262	Volume: 243.375
Hydrophobic surface: 412.892	Hydrophilic surface: 79.595

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.