MMsINC Database Search


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MMsINC code: MMs02626961

Type: Neutral
Formula: C₁₆H₁₂N₄OS

SMILES:

S(=O)(Cc1nc2c(cc1)cccc2)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H12N4OS/c21-22(16-19-14-6-3-9-17-15(14)20-16)10-12-8-7-11-4-1-2-5-13(11)18-12/h1-9H,10H2,(H,17,19,20)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4337 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -5.18477	SlogP: 3.0803	Reactive groups: 0

Topological Properties
Globularity: 0.0131512	Sterimol/B1: 2.71956	Sterimol/B2: 3.29682	Sterimol/B3: 3.83536
Sterimol/B4: 4.67336	Sterimol/L: 18.2439

Surface and Volume Properties
Accessible surface: 541.374	Positive charged surface: 314.555	Negative charged surface: 221.283	Volume: 276.625
Hydrophobic surface: 414.898	Hydrophilic surface: 126.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.