MMsINC Database Search


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MMsINC code: MMs02612115

Type: Neutral
Formula: C₁₆H₁₄N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1nccc2c1nccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H14N4O3S/c1-11-4-6-13(7-5-11)24(22,23)20-16(21)19-15-14-12(8-10-18-15)3-2-9-17-14/h2-10H,1H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0978 kcal/mol

Physical Properties
Molecular Weight: 342.379 g/mol	logS: -3.59072	SlogP: 2.44862	Reactive groups: 0

Topological Properties
Globularity: 0.0936498	Sterimol/B1: 2.4391	Sterimol/B2: 2.55971	Sterimol/B3: 5.73066
Sterimol/B4: 7.46888	Sterimol/L: 16.31

Surface and Volume Properties
Accessible surface: 564.435	Positive charged surface: 340.917	Negative charged surface: 218.92	Volume: 297.125
Hydrophobic surface: 417.328	Hydrophilic surface: 147.107

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.