MMsINC Database Search


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MMsINC code: MMs00595029

Type: Neutral
Formula: C₁₇H₁₆N₂S

SMILES:

S(Cc1ccccc1)c1nc(c2c(n1)cc(cc2)C)C

InChI:

InChI=1/C17H16N2S/c1-12-8-9-15-13(2)18-17(19-16(15)10-12)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1779 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -6.31277	SlogP: 4.80534	Reactive groups: 0

Topological Properties
Globularity: 0.0415768	Sterimol/B1: 2.41979	Sterimol/B2: 3.6164	Sterimol/B3: 3.61871
Sterimol/B4: 6.8076	Sterimol/L: 17.4741

Surface and Volume Properties
Accessible surface: 541.401	Positive charged surface: 304.616	Negative charged surface: 231.475	Volume: 281.625
Hydrophobic surface: 470.128	Hydrophilic surface: 71.273

Pharmacophoric Properties
Hydrogen bond donors: 0	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.