MMsINC Database Search


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MMsINC code: MMs01287775

Type: Neutral
Formula: C₁₇H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C17H16N4O4S/c1-11-12(2)20-25-17(11)21-26(23,24)15-7-5-14(6-8-15)19-16(22)13-4-3-9-18-10-13/h3-10,21H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7869 kcal/mol

Physical Properties
Molecular Weight: 372.405 g/mol	logS: -3.19004	SlogP: 2.73954	Reactive groups: 0

Topological Properties
Globularity: 0.0564382	Sterimol/B1: 2.09262	Sterimol/B2: 4.88637	Sterimol/B3: 5.69413
Sterimol/B4: 5.73242	Sterimol/L: 17.81

Surface and Volume Properties
Accessible surface: 606.342	Positive charged surface: 348.199	Negative charged surface: 258.143	Volume: 321.375
Hydrophobic surface: 441.617	Hydrophilic surface: 164.725

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.