MMsINC Database Search


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MMsINC code: MMs00265925

Type: Neutral
Formula: C₁₇H₁₃N₃OS

SMILES:

S(CC#N)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C17H13N3OS/c1-12-6-8-13(9-7-12)20-16(21)14-4-2-3-5-15(14)19-17(20)22-11-10-18/h2-9H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1173 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -5.80845	SlogP: 3.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0659462	Sterimol/B1: 3.62053	Sterimol/B2: 3.6254	Sterimol/B3: 4.08231
Sterimol/B4: 8.6845	Sterimol/L: 15.1352

Surface and Volume Properties
Accessible surface: 542.549	Positive charged surface: 305.079	Negative charged surface: 237.47	Volume: 288.125
Hydrophobic surface: 395.54	Hydrophilic surface: 147.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.