MMsINC Database Search


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MMsINC code: MMs00534167

Type: Neutral
Formula: C₁₃H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc2c(N=CN(C)C2=O)cc1)CCCC

InChI:

InChI=1/C13H17N3O3S/c1-3-4-7-20(18,19)15-10-5-6-12-11(8-10)13(17)16(2)9-14-12/h5-6,8-9,15H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7087 kcal/mol

Physical Properties
Molecular Weight: 295.363 g/mol	logS: -2.86392	SlogP: 1.9738	Reactive groups: 0

Topological Properties
Globularity: 0.101826	Sterimol/B1: 2.5599	Sterimol/B2: 3.8163	Sterimol/B3: 4.28461
Sterimol/B4: 6.29225	Sterimol/L: 15.8432

Surface and Volume Properties
Accessible surface: 523.662	Positive charged surface: 353.869	Negative charged surface: 169.793	Volume: 265.875
Hydrophobic surface: 344.247	Hydrophilic surface: 179.415

Pharmacophoric Properties
Hydrogen bond donors: 1	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.