MMsINC Database Search


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MMsINC code: MMs02609891

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1ccncc1)N)c1ccc(cc1)C

InChI:

InChI=1/C16H14N4O2S/c1-11-2-4-13(5-3-11)23(21,22)14-10-19-16(17)20-15(14)12-6-8-18-9-7-12/h2-10H,1H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5827 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -4.18587	SlogP: 2.26202	Reactive groups: 0

Topological Properties
Globularity: 0.208463	Sterimol/B1: 2.79495	Sterimol/B2: 3.54079	Sterimol/B3: 5.67938
Sterimol/B4: 6.7874	Sterimol/L: 13.7737

Surface and Volume Properties
Accessible surface: 507.637	Positive charged surface: 320.984	Negative charged surface: 185.242	Volume: 285.375
Hydrophobic surface: 335.041	Hydrophilic surface: 172.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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.