MMsINC Database Search


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MMsINC code: MMs02659896

Type: Neutral
Formula: C₁₇H₁₂N₂S

SMILES:

S(c1cc(C#N)c(N)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H12N2S/c18-11-14-10-16(7-8-17(14)19)20-15-6-5-12-3-1-2-4-13(12)9-15/h1-10H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1258 kcal/mol

Physical Properties
Molecular Weight: 276.363 g/mol	logS: -6.17983	SlogP: 4.44488	Reactive groups: 0

Topological Properties
Globularity: 0.122567	Sterimol/B1: 4.05075	Sterimol/B2: 4.10861	Sterimol/B3: 4.16504
Sterimol/B4: 5.76845	Sterimol/L: 14.4674

Surface and Volume Properties
Accessible surface: 511.318	Positive charged surface: 256.261	Negative charged surface: 246.184	Volume: 266.75
Hydrophobic surface: 351.753	Hydrophilic surface: 159.565

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.