MMsINC Database Search


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MMsINC code: MMs02994770

Type: Neutral
Formula: C₁₆H₁₆N₂S

SMILES:

S(CCC)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N2S/c1-2-11-19-15-10-6-3-7-12(15)16-17-13-8-4-5-9-14(13)18-16/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1886 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -6.04062	SlogP: 4.732	Reactive groups: 0

Topological Properties
Globularity: 0.0109887	Sterimol/B1: 2.37798	Sterimol/B2: 2.3812	Sterimol/B3: 2.70399
Sterimol/B4: 8.81234	Sterimol/L: 14.8828

Surface and Volume Properties
Accessible surface: 515.519	Positive charged surface: 317.046	Negative charged surface: 198.473	Volume: 269.375
Hydrophobic surface: 445.154	Hydrophilic surface: 70.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.