MMsINC Database Search


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MMsINC code: MMs01222503

Type: Neutral
Formula: C₁₇H₁₃N₃OS

SMILES:

S(C(C#N)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C17H13N3OS/c1-12(11-18)22-17-19-15-10-6-5-9-14(15)16(21)20(17)13-7-3-2-4-8-13/h2-10,12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5838 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -5.66174	SlogP: 3.97978	Reactive groups: 0

Topological Properties
Globularity: 0.108324	Sterimol/B1: 2.36485	Sterimol/B2: 3.28789	Sterimol/B3: 4.30457
Sterimol/B4: 9.42921	Sterimol/L: 14.1199

Surface and Volume Properties
Accessible surface: 530.148	Positive charged surface: 289.098	Negative charged surface: 241.05	Volume: 285.75
Hydrophobic surface: 398.065	Hydrophilic surface: 132.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.