MMsINC Database Search


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MMsINC code: MMs02358123

Type: Neutral
Formula: C₁₃H₁₆N₄O₄S

SMILES:

S(=O)(=O)(NC=1C(=O)N(C)C(=O)N(C)C=1N)c1ccc(cc1)C

InChI:

InChI=1/C13H16N4O4S/c1-8-4-6-9(7-5-8)22(20,21)15-10-11(14)16(2)13(19)17(3)12(10)18/h4-7,15H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0893 kcal/mol

Physical Properties
Molecular Weight: 324.361 g/mol	logS: -2.41898	SlogP: -0.07508	Reactive groups: 0

Topological Properties
Globularity: 0.188055	Sterimol/B1: 2.53954	Sterimol/B2: 4.384	Sterimol/B3: 5.89645
Sterimol/B4: 6.27036	Sterimol/L: 13.7774

Surface and Volume Properties
Accessible surface: 505.999	Positive charged surface: 335.747	Negative charged surface: 170.251	Volume: 273.125
Hydrophobic surface: 332.571	Hydrophilic surface: 173.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.