MMsINC Database Search


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MMsINC code: MMs03413381

Type: Neutral
Formula: C₁₅H₁₄N₂S

SMILES:

S(CC)c1c2c(nc3c1cccc3)cc(N)cc2

InChI:

InChI=1/C15H14N2S/c1-2-18-15-11-5-3-4-6-13(11)17-14-9-10(16)7-8-12(14)15/h3-9H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4017 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -4.88959	SlogP: 4.0822	Reactive groups: 0

Topological Properties
Globularity: 0.0407637	Sterimol/B1: 2.13842	Sterimol/B2: 2.45922	Sterimol/B3: 3.61065
Sterimol/B4: 9.53436	Sterimol/L: 12.9227

Surface and Volume Properties
Accessible surface: 473.29	Positive charged surface: 282.98	Negative charged surface: 182.185	Volume: 248
Hydrophobic surface: 338.415	Hydrophilic surface: 134.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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.