MMsINC Database Search


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MMsINC code: MMs01072572

Type: Neutral
Formula: C₁₅H₁₆N₂S

SMILES:

S=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C

InChI:

InChI=1/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/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)=120.516 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -5.41653	SlogP: 4.11234	Reactive groups: 0

Topological Properties
Globularity: 0.0399195	Sterimol/B1: 2.54166	Sterimol/B2: 2.8857	Sterimol/B3: 3.08245
Sterimol/B4: 5.09927	Sterimol/L: 16.4382

Surface and Volume Properties
Accessible surface: 505.504	Positive charged surface: 297.555	Negative charged surface: 207.95	Volume: 258.375
Hydrophobic surface: 422.708	Hydrophilic surface: 82.796

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.