MMsINC Database Search


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MMsINC code: MMs00019321

Type: Neutral
Formula: C₁₅H₁₆N₂S

SMILES:

S=C(Nc1ccccc1C)Nc1ccccc1C

InChI:

InChI=1/C15H16N2S/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.024 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -4.78963	SlogP: 4.11234	Reactive groups: 0

Topological Properties
Globularity: 0.0313179	Sterimol/B1: 1.97935	Sterimol/B2: 2.76146	Sterimol/B3: 2.87224
Sterimol/B4: 6.81174	Sterimol/L: 14.3937

Surface and Volume Properties
Accessible surface: 489.88	Positive charged surface: 274.559	Negative charged surface: 215.321	Volume: 256.75
Hydrophobic surface: 423.261	Hydrophilic surface: 66.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.